Version2.5
2022-07-02T23:12:57Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
26-Jun-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1(C)CC2(N)C3CC(C)(C3)C12
RHF
6-31G(d)
(6D,7F)
CC1(C)CC2(N)C3CC(C)(C3)C12
C1[X(C11H19N)]
87
C1
218
CC1(C)CC2(N)C3CC(C)(C3)C12
CC12CC(C1)C1(C2C(C)(C)C1)N
CC1(C)CC2(N)C3CC(C)(C3)C12
InChIKey=GCQRVBOGKFPOCF-UHFFFAOYSA-N
InChI=1S/C11H19N/c1-9(2)6-11(12)7-4-10(3,5-7)8(9)11/h7-8H,4-6,12H2,1-3H3
InChI=1/C11H19N/c1-9(2)6-11(12)7-4-10(3,5-7)8(9)11/h7-8H,4-6,12H2,1-3H3
CC1(C)CC2(N)C3CC(C)(C3)C12
C01[X(C11H19N1)]
87
C1
218
CC1(C)CC2(N)C3CC(C)(C3)C12
C[C@]12C[C@H](C1)[C@]1([C@@H]2C(C)(C)C1)N
CC1(C)C[C@@]2(N)C3CC(C)(C3)[C@@H]12
InChIKey=GCQRVBOGKFPOCF-DEKFOEGESA-N
InChI=1S/C11H19N/c1-9(2)6-11(12)7-4-10(3,5-7)8(9)11/h7-8H,4-6,12H2,1-3H3/t7-,8-,10+,11-/m1/s1
InChI=1/C11H19N/c1-9(2)6-11(12)7-4-10(3,5-7)8(9)11/h7-8H,4-6,12H2,1-3H3/t7-,8-,10+,11-/m1/s1
4.818102066690D+02
-2.713981503713D+03
795.5315133803
-481.9864264
1-A
1874.8334
46
172
218
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-15.53406 -11.24532 -11.23205 -11.22428 -11.22093 -11.21705 -11.21292 -11.20740 -11.20686 -11.20337 -11.20260 -11.19718 -1.22186 -1.14942 -1.09581 -0.99287 -0.97074 -0.92464 -0.91188 -0.88633 -0.85020 -0.76812 -0.72954 -0.69171 -0.66647 -0.64631 -0.63494 -0.61121 -0.59113 -0.57981 -0.56081 -0.55910 -0.55709 -0.53110 -0.52768 -0.51468 -0.49672 -0.48580 -0.47040 -0.45209 -0.44393 -0.42726 -0.41834 -0.41295 -0.39248 -0.35483
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.22291 0.23227 0.25840 0.27123 0.27541 0.28155 0.29142 0.29803 0.30285 0.31489 0.31910 0.32515 0.33579 0.33823 0.34438 0.35524 0.35883 0.36539 0.37237 0.38759 0.39347 0.39832 0.40702 0.41492 0.43480 0.44312 0.45647 0.46417 0.48083 0.49751 0.52460 0.55593 0.60890 0.69318 0.71383 0.72257 0.74475 0.74890 0.76272 0.77317 0.83525 0.84494 0.84866 0.85880 0.87397 0.87711 0.90088 0.90524 0.93094 0.95465 0.97114 0.98970 0.99656 1.00377 1.01786 1.02798 1.03049 1.05277 1.07353 1.09209 1.11210 1.12641 1.12869 1.13561 1.14479 1.15039 1.15144 1.17571 1.18400 1.18881 1.20463 1.20844 1.21554 1.22193 1.23520 1.24054 1.24529 1.26454 1.27573 1.28121 1.29170 1.29636 1.31801 1.33320 1.35520 1.39434 1.40841 1.43634 1.46143 1.52430 1.56697 1.58832 1.64940 1.66479 1.68599 1.73786 1.76214 1.83949 1.86125 1.89686 1.96471 1.98537 2.01302 2.03582 2.04909 2.06506 2.09421 2.11717 2.14426 2.17841 2.18159 2.22609 2.23010 2.24095 2.25228 2.25932 2.30140 2.31270 2.33030 2.35986 2.39918 2.40854 2.42132 2.42633 2.45556 2.47467 2.51071 2.51861 2.54266 2.56154 2.57306 2.59212 2.61730 2.63016 2.63794 2.66136 2.67606 2.71896 2.74910 2.76091 2.78790 2.82152 2.82803 2.84523 2.86443 2.87778 2.93173 2.96287 2.97556 2.97854 3.02474 3.06132 3.07511 3.15650 3.16523 3.19844 3.22889 3.25035 3.30125 3.35668 4.30642 4.59942 4.66818 4.74381 4.78698 4.81745 4.89046 4.91301 5.01226 5.22007 5.30943 5.47515
15.72098
1.2325 0.2986 0.5527
1.3834
|XX|YY|ZZ|XY|XZ|YZ|
-77.2496 -74.5604 -76.5057 2.5085 -1.7953 1.4875
|XX|YY|ZZ|XY|XZ|YZ|
-1.1444 1.5448 -0.4005 2.5085 -1.7953 1.4875
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
4.3145 23.0301 -3.1869 7.0643 0.2220 3.0923 2.4186 2.0686 3.3423 -5.6565
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1240.4830 -854.9575 -417.8659 -7.5025 -3.7603 18.4312 10.0019 -5.0837 -5.0487 -367.6740 -282.9353 -221.6467 -0.2150 -8.8602 7.5424
0
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165.15175
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
143.5678 179.3401 204.6521 223.4359 241.6869 245.9565 287.2051 315.3463 332.3194 349.8183 357.8118 379.4986 410.7182 470.6142 514.8435 546.6799 580.2133 602.0357 643.2050 728.3797 801.8752 874.8880 920.7672 938.8004 945.5868 960.1940 975.0938 981.1073 1024.7121 1028.8229 1044.4454 1059.1097 1081.7253 1092.3262 1099.8308 1135.5927 1139.4864 1156.0541 1183.2028 1202.2153 1258.2006 1261.3518 1314.3499 1331.8777 1346.9268 1355.2407 1357.0256 1368.8560 1386.1200 1403.1703 1415.9742 1427.1337 1455.4579 1490.9560 1501.6918 1555.2317 1566.2826 1572.4554 1634.0880 1635.5377 1636.4824 1640.8943 1641.6447 1649.2780 1654.4112 1663.3090 1692.5881 1830.0042 3188.2869 3194.8537 3199.0853 3216.5815 3228.4441 3235.5834 3240.3446 3240.8612 3249.7653 3250.9118 3262.3742 3263.9129 3273.0351 3278.0621 3284.0370 3288.3474 3325.4521 3712.1791 3798.7149
2.8327 2.9350 1.7547 1.2187 1.7276 1.0891 1.4735 1.1719 2.5367 2.7067 2.4715 2.5163 2.2490 2.1764 2.4475 2.2340 2.7329 3.0575 2.4526 2.9695 2.8691 3.5532 2.3963 1.9441 2.2692 1.6206 1.5312 2.8056 1.7584 2.0243 1.6079 1.9228 1.6102 1.6147 1.4899 1.3563 1.5659 1.0921 1.3931 1.7620 1.6389 1.8650 1.5964 2.4757 2.0741 1.8179 1.6250 1.7715 2.2820 2.3164 1.7911 2.3211 2.1718 2.0503 1.8661 1.2998 1.3614 1.2441 1.0535 1.0527 1.0989 1.0509 1.0569 1.0699 1.0931 1.0571 1.1248 1.1021 1.0391 1.0374 1.0415 1.0640 1.0830 1.0621 1.0998 1.0749 1.1019 1.1023 1.0951 1.1011 1.1000 1.1080 1.1009 1.0980 1.0942 1.0507 1.0930
0.0344 0.0556 0.0433 0.0358 0.0595 0.0388 0.0716 0.0687 0.1651 0.1952 0.1864 0.2135 0.2235 0.2840 0.3822 0.3934 0.5421 0.6529 0.5978 0.9282 1.0870 1.6024 1.1970 1.0095 1.1954 0.8803 0.8578 1.5912 1.0879 1.2624 1.0334 1.2708 1.1101 1.1351 1.0619 1.0305 1.1980 0.8599 1.1491 1.5004 1.5286 1.7482 1.6249 2.5875 2.2171 1.9672 1.7631 1.9558 2.5833 2.6871 2.1158 2.7853 2.7106 2.6854 2.4794 1.8523 1.9678 1.8125 1.6574 1.6591 1.7339 1.6672 1.6781 1.7146 1.7627 1.7230 1.8985 2.1746 6.2232 6.2387 6.2797 6.4859 6.6509 6.5510 6.8038 6.6519 6.8567 6.8634 6.8671 6.9109 6.9427 7.0152 6.9954 6.9956 7.1291 8.5306 9.2928
0.6006 0.3283 1.2439 1.0493 6.5987 1.1743 20.5678 4.9938 4.6052 1.9955 1.7790 2.3830 1.7791 1.8124 1.0694 1.5422 0.1904 1.9476 0.2357 1.4751 0.1472 0.4572 1.4518 0.1598 0.6295 28.5948 123.7483 5.3822 11.1346 4.7107 1.1220 2.4039 2.7593 0.6552 4.4897 4.0821 0.4894 0.6403 7.7121 1.7481 3.7879 19.9155 0.0270 1.0952 9.6027 5.4495 1.2796 0.1200 4.5905 1.5762 0.8640 4.8378 13.5434 11.8202 11.9325 4.5303 3.8958 2.4640 3.5453 1.0406 1.1266 1.2206 2.6954 1.7441 3.5890 3.0592 4.2553 36.7960 26.2077 31.0777 61.6316 38.6482 61.0560 27.5501 5.6098 12.3551 95.1782 49.3435 60.5300 18.5088 73.1267 46.1936 37.1734 51.9808 41.5510 0.5614 0.1449
0.1436 0.3350 0.0571 0.0485 0.7713 0.3052 0.7192 0.2929 0.3833 1.3066 1.5040 0.5474 0.3536 1.6786 1.8034 5.9256 1.7960 1.8488 11.9894 4.3867 0.8077 9.6782 8.4152 4.4628 12.0646 3.5329 1.5168 3.7577 5.7506 7.0482 12.1844 3.1350 8.6532 0.8240 13.1551 2.1659 4.5171 3.3019 18.4123 3.1671 2.2218 2.0317 3.6217 3.3687 1.9478 1.9969 2.5816 3.8834 1.9254 2.8428 1.0340 2.3874 2.9800 0.9598 3.4656 2.1609 2.0675 1.8114 0.2255 12.2581 19.3880 19.2395 14.1820 14.3948 14.7247 1.3951 8.0377 8.1541 25.8688 46.3665 182.5000 43.4126 45.8034 49.4470 17.5942 145.5450 107.3443 91.9647 118.4884 72.1728 174.6595 36.3995 39.5415 61.6272 47.1399 109.8965 62.5232
0.7055 0.5703 0.6254 0.6302 0.6347 0.7313 0.7318 0.6632 0.6842 0.7496 0.3806 0.4549 0.7230 0.0849 0.7254 0.0874 0.5763 0.2871 0.0670 0.5707 0.5614 0.2061 0.3497 0.6635 0.5220 0.5775 0.7333 0.5501 0.4319 0.5844 0.4330 0.4581 0.4656 0.6081 0.7202 0.7379 0.4838 0.7154 0.5796 0.7290 0.6624 0.2155 0.7095 0.6919 0.6098 0.6143 0.6296 0.7376 0.7374 0.6704 0.6396 0.5642 0.7449 0.7470 0.7485 0.7410 0.6166 0.4477 0.6950 0.7443 0.7388 0.7499 0.7478 0.6987 0.7419 0.7047 0.7079 0.6099 0.0512 0.0275 0.0477 0.3056 0.2077 0.1884 0.2794 0.2164 0.7475 0.7353 0.2340 0.6231 0.3232 0.7406 0.6785 0.7208 0.3331 0.1427 0.7499
0.8274 0.7263 0.7695 0.7732 0.7765 0.8448 0.8452 0.7975 0.8125 0.8569 0.5513 0.6254 0.8393 0.1566 0.8409 0.1608 0.7312 0.4461 0.1256 0.7267 0.7191 0.3418 0.5182 0.7977 0.6859 0.7322 0.8461 0.7097 0.6032 0.7377 0.6044 0.6284 0.6354 0.7563 0.8374 0.8492 0.6521 0.8341 0.7338 0.8432 0.7969 0.3546 0.8301 0.8179 0.7576 0.7611 0.7727 0.8490 0.8489 0.8027 0.7802 0.7214 0.8538 0.8552 0.8562 0.8512 0.7628 0.6185 0.8201 0.8534 0.8498 0.8571 0.8557 0.8227 0.8518 0.8268 0.8289 0.7577 0.0975 0.0535 0.0910 0.4682 0.3439 0.3171 0.4368 0.3558 0.8555 0.8475 0.3792 0.7678 0.4885 0.8510 0.8085 0.8378 0.4997 0.2497 0.8571
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31
6 6 6 6 6 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
1415.26404 1783.86519 2425.93520
0.99998 0.00563 -0.00291 -0.00563 0.99998 -0.00132 0.00290 0.00133 0.99999
1
0.06120 0.04855 0.03570
1.27520 1.01170 0.74394
206.56 258.03 294.45 321.47 347.73 353.88 413.22 453.71 478.13 503.31 514.81 546.01 590.93 677.11 740.74 786.55 834.80 866.20 925.43 1047.98 1153.72 1258.77 1324.78 1350.72 1360.49 1381.50 1402.94 1411.59 1474.33 1480.25 1502.72 1523.82 1556.36 1571.61 1582.41 1633.86 1639.47 1663.30 1702.36 1729.72 1810.27 1814.80 1891.06 1916.27 1937.93 1949.89 1952.46 1969.48 1994.32 2018.85 2037.27 2053.33 2094.08 2145.15 2160.60 2237.63 2253.53 2262.41 2351.09 2353.17 2354.53 2360.88 2361.96 2372.94 2380.33 2393.13 2435.26 2632.97 4587.23 4596.68 4602.77 4627.94 4645.01 4655.28 4662.13 4662.88 4675.69 4677.34 4693.83 4696.04 4709.17 4716.40 4725.00 4731.20 4784.58 5341.00 5465.50
0.303408
0.314208
0.315152
0.268546
-481.683019
-481.672218
-481.671274
-481.717880
1.563173D-04
MUNgauss
RevisionA2.1
retrievium
02-Jul-2022
GDB_13 Smiles: CC1(C)CC2(N)C3CC(C)(C3)C12
RHF
6-31G(d)
(6D,10F)
C1
165.151750
|X|Y|Z|
25.986546 29.857540 17.551539
23.880271
8
|36.858105|
|12.470322|36.858105|
|7.647124|12.433371|36.858105|
|7.219257|12.208914|7.489511|36.858105|
|5.465312|8.653343|6.064428|12.290296|36.858105|
|4.096184|5.987591|5.389607|7.663671|13.145194|53.358707|
|4.553629|5.775450|4.215468|7.147508|12.336994|10.177851|36.858105|
|5.563238|6.107634|4.152278|6.505761|7.840556|6.852620|12.366928|36.858105|
|5.866831|6.937267|4.803912|5.990725|8.048195|7.326503|9.250863|12.269150|36.858105|
|5.256691|5.295466|4.102784|4.286147|4.989213|5.275323|5.402575|7.097230|12.579963|36.858105|
|4.121011|5.034857|3.927172|5.115679|8.004753|8.334464|12.280884|9.099027|12.225186|7.108065|36.858105|
|7.132677|12.202318|7.533754|8.703881|12.273812|10.146827|8.078461|7.767465|12.322305|7.242546|8.083564|36.858105|
|17.529760|8.795944|7.011226|5.350011|4.563981|4.928211|3.923401|4.723066|5.435693|5.514931|3.823442|6.309939|0.500000|
|17.599439|8.684991|5.501426|6.555383|5.269428|5.227211|4.875454|6.733388|6.354450|5.723031|4.333212|6.496633|0.302215|0.500000|
|17.522908|8.832527|6.980845|6.470006|4.607334|4.994430|3.855312|4.479169|4.457631|4.050123|3.417408|5.330780|0.301964|0.302403|0.500000|
|6.987574|8.782713|17.521293|6.609110|4.927502|6.125252|3.629088|3.624061|3.924978|3.443238|3.296664|5.480596|0.173978|0.141462|0.210639|0.500000|
|5.524777|8.765968|17.577296|7.038948|6.406612|8.921007|4.258350|3.894000|4.508696|3.757723|3.984668|7.102072|0.142031|0.122426|0.142097|0.301141|0.500000|
|6.952718|8.778084|17.518634|5.460859|4.921100|6.060409|3.714572|3.772889|4.578698|4.236557|3.686332|6.633496|0.210445|0.141373|0.171308|0.300954|0.300943|0.500000|
|5.696839|8.522586|7.329890|17.576956|8.584770|10.159279|5.460236|4.794676|4.554739|3.498323|4.163548|6.330303|0.125031|0.139715|0.156685|0.198653|0.209774|0.144132|0.500000|
|6.901787|8.488492|5.568256|17.584992|8.525106|7.815688|6.838585|6.971267|5.493944|4.060353|4.695258|6.568304|0.138873|0.197146|0.180696|0.147546|0.141527|0.122546|0.301328|0.500000|
|3.635066|4.971661|4.522691|6.879840|9.396942|25.841508|6.669195|4.537212|4.460931|3.329295|5.121212|5.592008|0.088592|0.096501|0.093539|0.111713|0.147914|0.104354|0.202788|0.155342|0.500000|
|3.598342|4.944205|4.542653|5.664067|9.344255|25.869685|7.058339|4.719480|5.296083|3.901851|6.751883|6.649204|0.091416|0.095325|0.088863|0.105598|0.150259|0.110977|0.149353|0.127438|0.328206|0.500000|
|3.755876|4.550978|3.556015|5.893977|8.438458|9.002673|17.572761|8.273634|6.129214|4.210012|8.219334|5.625189|0.090715|0.111610|0.092531|0.088237|0.101441|0.087259|0.136715|0.166557|0.187364|0.176607|0.500000|
|4.426418|4.567236|3.376269|4.784184|5.586731|5.556613|8.699205|17.562974|8.693968|6.529958|7.866648|5.565679|0.109720|0.149088|0.103160|0.083774|0.088900|0.087643|0.105652|0.144349|0.105424|0.110660|0.199847|0.500000|
|6.656167|6.604798|4.316297|7.229806|6.921506|6.204313|8.376360|17.646703|8.302837|5.874344|6.109781|6.808071|0.145604|0.249745|0.150470|0.108270|0.108417|0.106913|0.144330|0.248848|0.117435|0.113887|0.183245|0.300793|0.500000|
|6.271586|5.532309|4.264465|4.237928|4.495743|4.767953|4.609924|6.248907|8.810132|17.551792|5.307941|6.466038|0.196451|0.194748|0.130125|0.101264|0.103683|0.124926|0.096436|0.113668|0.084902|0.095023|0.102829|0.157753|0.162544|0.500000|
|4.567315|4.799954|4.045931|3.841866|4.532815|5.126061|4.629873|5.317975|8.839986|17.527374|6.323321|6.612890|0.138562|0.128698|0.100859|0.093125|0.105300|0.120891|0.090254|0.098077|0.088802|0.108207|0.103210|0.136640|0.125956|0.301676|0.500000|
|4.244606|4.183015|3.346488|3.647081|4.218421|4.610240|4.925163|6.519175|8.830047|17.537404|6.505713|5.366150|0.121275|0.132547|0.095547|0.080656|0.086762|0.094835|0.084475|0.099380|0.083243|0.096112|0.111920|0.193312|0.148342|0.301589|0.301312|0.500000|
|3.692964|4.632886|3.902910|4.622329|7.234605|9.040726|8.339707|6.123298|8.359343|5.919510|17.536585|7.363404|0.097493|0.103229|0.086727|0.090030|0.114809|0.103144|0.110008|0.113257|0.148209|0.231975|0.181168|0.150860|0.129908|0.126850|0.165919|0.148030|0.500000|
|3.532160|4.020332|3.238880|4.092826|5.636326|6.330912|8.608103|7.761746|8.600726|6.499701|17.569809|5.670613|0.092604|0.105841|0.083143|0.077838|0.090340|0.086023|0.095464|0.109685|0.115184|0.142179|0.197955|0.232358|0.149801|0.135462|0.159418|0.191404|0.298857|0.500000|
|5.667766|8.537238|7.402376|6.284838|8.434467|9.541878|6.088348|5.599194|8.761791|6.607723|7.035427|17.545611|0.154158|0.139382|0.124737|0.145080|0.211758|0.201142|0.145759|0.136120|0.143075|0.190067|0.128641|0.123878|0.137198|0.160710|0.195343|0.137394|0.210413|0.142941|0.500000|
481.810132
-2713.981567
1025.347697
-70.694262
-1277.518001
795.531571
-481.986430
2.000366
404FFFFFFFFFFFFC
41769118FFFFFFFA
410F65B37A6F4DE1
40DE5C0000000001
4050000000000000
4133032BFFFFFFFF