Version2.5
2022-06-12T13:43:51Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
31-May-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(C)C2(C)CCN3CC2C13
RHF
6-31G(d)
(6D,7F)
CC1=C(C)C2(C)CCN3CC2C13
C1[X(C11H17N)]
81
C1
214
CC1=C(C)C2(C)CCN3CC2C13
CC1=C(C)C2(C3C1N(CC2)C3)C
CC1=C(C)C2(C)CCN3CC2C13
InChIKey=SQQHPSBFCYTFSS-UHFFFAOYSA-N
InChI=1S/C11H17N/c1-7-8(2)11(3)4-5-12-6-9(11)10(7)12/h9-10H,4-6H2,1-3H3
InChI=1/C11H17N/c1-7-8(2)11(3)4-5-12-6-9(11)10(7)12/h9-10H,4-6H2,1-3H3
CC1=C(C)C2(C)CCN3CC2C13
C01[X(C11H17N1)]
81
C1
214
CC1=C(C)C2(C)CCN3CC2C13
C[C@@H]1[C@H]2[N@]3CC[C@@]([C@H]1C)([C@@H]2C3)C
C[C@H]1[C@H](C)[C@]2(C)CC[N@]3C[C@@H]2[C@@H]13
InChIKey=SGHRKTWQOKWLRW-DAWVFNFOSA-N
InChI=1S/C11H19N/c1-7-8(2)11(3)4-5-12-6-9(11)10(7)12/h7-10H,4-6H2,1-3H3/t7-,8-,9+,10+,11-/m0/s1
InChI=1/C11H19N/c1-7-8(2)11(3)4-5-12-6-9(11)10(7)12/h7-10H,4-6H2,1-3H3/t7-,8-,9+,10+,11-/m0/s1
4.806210506397D+02
-2.665768607572D+03
772.8096653689
-480.8277343
1-A
1771.4648
45
169
214
|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|
-15.53523 -11.23987 -11.23705 -11.23499 -11.23420 -11.22404 -11.22010 -11.21757 -11.21691 -11.21667 -11.21329 -11.21165 -1.26249 -1.12357 -1.05301 -1.02243 -0.98244 -0.94600 -0.92442 -0.86157 -0.83019 -0.81153 -0.71080 -0.69730 -0.65781 -0.63257 -0.61074 -0.59425 -0.58308 -0.57757 -0.56874 -0.56089 -0.55648 -0.53993 -0.53451 -0.52558 -0.50246 -0.48915 -0.48058 -0.46857 -0.43792 -0.43481 -0.42044 -0.34336 -0.31687
|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|
0.18073 0.21832 0.24803 0.25705 0.26534 0.27509 0.28582 0.30192 0.30741 0.31045 0.31992 0.32877 0.33363 0.34085 0.34717 0.35772 0.36261 0.36940 0.37996 0.39110 0.39606 0.42020 0.42654 0.44610 0.45035 0.46086 0.46335 0.50116 0.51739 0.54701 0.59279 0.67864 0.69234 0.71824 0.72139 0.73871 0.76098 0.76877 0.78692 0.79840 0.83489 0.84184 0.85895 0.86900 0.87343 0.89882 0.90603 0.91630 0.93253 0.93925 0.97610 0.99468 1.00035 1.01120 1.02931 1.03780 1.05583 1.07772 1.10477 1.12017 1.12234 1.12450 1.14123 1.14326 1.15110 1.16359 1.16766 1.17222 1.18070 1.19880 1.20032 1.20909 1.21801 1.23182 1.23764 1.25358 1.26301 1.26599 1.27556 1.28485 1.30445 1.31815 1.34662 1.41597 1.45932 1.46438 1.48627 1.53197 1.55853 1.61174 1.68111 1.71263 1.73983 1.76610 1.78088 1.80998 1.84471 1.90078 1.93250 1.94054 2.00232 2.04282 2.05730 2.09000 2.10401 2.12834 2.14168 2.16283 2.19828 2.22690 2.24795 2.25659 2.26398 2.27845 2.31276 2.32040 2.33621 2.34166 2.37269 2.40159 2.41909 2.43430 2.45997 2.48284 2.52597 2.53799 2.55288 2.56843 2.58426 2.63251 2.63568 2.65763 2.66372 2.68413 2.71526 2.75225 2.77521 2.80239 2.81790 2.82500 2.84891 2.87516 2.88387 2.91013 2.95393 2.99036 3.02515 3.05355 3.06963 3.12494 3.12847 3.16369 3.21099 3.24370 3.30003 3.40682 3.51707 4.57119 4.62943 4.64735 4.71127 4.74670 4.76783 4.88798 4.93515 5.03219 5.09140 5.21192 5.28580
13.54028
0.9516 1.4788 -0.2750
1.7799
|XX|YY|ZZ|XY|XZ|YZ|
-73.9329 -77.5750 -73.6894 -3.5639 1.5533 1.9596
|XX|YY|ZZ|XY|XZ|YZ|
1.1328 -2.5092 1.3764 -3.5639 1.5533 1.9596
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-0.4840 3.2009 1.0842 9.7363 5.7156 -0.0755 -2.8963 -1.8967 -3.7368 -2.8624
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1072.2585 -953.9966 -412.8397 -12.2649 5.0678 -15.7957 11.7534 -0.3178 0.4956 -348.8172 -250.1479 -219.4706 5.2675 6.0824 4.4056
0
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163.13610
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
|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|
133.4973 150.0652 168.2750 177.8739 261.4842 279.2683 282.9873 312.8538 330.5525 363.3885 435.0707 472.9881 501.9370 522.5048 574.5473 621.3407 660.9487 690.0394 752.7194 839.6688 871.4223 898.4239 933.7770 975.6434 984.1155 1012.9762 1041.7314 1057.0737 1075.1991 1102.9569 1121.6372 1144.2240 1162.2289 1170.8758 1179.8951 1202.0872 1244.0568 1264.2163 1301.7978 1319.7749 1338.8305 1352.5641 1367.9048 1391.0806 1405.8517 1425.1147 1439.6604 1457.3560 1507.2552 1509.2216 1521.7347 1563.2888 1568.6908 1574.6855 1626.0140 1629.2862 1631.2270 1638.2277 1643.2027 1644.2443 1647.9520 1654.2046 1683.0842 1897.1372 3192.2497 3194.0342 3197.9178 3206.3576 3227.7334 3231.5001 3234.0286 3235.3405 3240.6504 3242.8191 3255.5085 3256.0646 3259.7594 3275.7790 3281.6795 3283.2400 3299.7859
2.7901 1.0362 1.7695 1.2933 2.3941 1.4931 1.4987 2.4100 2.5719 1.9689 3.1711 2.7861 3.3948 2.5586 4.0171 3.3085 3.6507 3.0123 3.3745 2.5161 2.1222 2.5436 1.9965 2.3408 2.2450 2.6173 2.3957 1.9575 1.7132 1.7315 1.5267 1.5771 1.4852 1.7469 1.5861 2.3255 2.8380 2.6640 2.0450 1.6254 2.2147 1.6505 1.7132 1.7072 1.4086 2.0355 1.4794 1.6048 1.4801 1.7334 1.6212 1.2760 1.5150 1.2354 1.0463 1.0464 1.0498 1.0643 1.0783 1.0534 1.0578 1.0965 1.1020 8.2282 1.0403 1.0375 1.0442 1.0586 1.0692 1.0821 1.0903 1.1011 1.0798 1.1000 1.0876 1.1028 1.1013 1.1043 1.1065 1.0999 1.0963
0.0293 0.0137 0.0295 0.0241 0.0964 0.0686 0.0707 0.1390 0.1656 0.1532 0.3537 0.3672 0.5039 0.4116 0.7813 0.7525 0.9396 0.8451 1.1265 1.0452 0.9495 1.2096 1.0257 1.3128 1.2810 1.5824 1.5318 1.2887 1.1669 1.2410 1.1316 1.2166 1.1820 1.4111 1.3010 1.9799 2.5878 2.5086 2.0419 1.6680 2.3389 1.7790 1.8888 1.9464 1.6402 2.4356 1.8066 2.0081 1.9811 2.3263 2.2118 1.8373 2.1965 1.8049 1.6298 1.6367 1.6459 1.6829 1.7154 1.6779 1.6926 1.7678 1.8393 17.4483 6.2459 6.2362 6.2920 6.4122 6.5629 6.6578 6.7187 6.7910 6.6810 6.8154 6.7912 6.8883 6.8946 6.9817 7.0212 6.9856 7.0333
0.1977 0.2130 0.9408 0.2480 0.3032 0.4074 0.3657 0.0335 0.0373 1.0385 1.1164 0.7694 3.5904 0.5361 0.1125 1.2840 5.9358 0.8221 2.1657 6.0734 2.1536 6.1342 4.0230 3.9420 5.7660 7.3198 4.3295 10.6638 1.6322 5.4400 2.7571 1.9924 1.0728 6.8576 2.1037 7.7898 7.1614 1.0769 13.2862 7.6177 1.3324 0.4159 2.1813 11.4817 1.4982 1.5738 2.5319 1.0359 1.4662 10.3171 8.4014 2.6070 0.6975 1.2838 0.2297 8.9800 3.6418 5.8961 2.5332 5.4900 0.3946 1.7373 1.5623 2.2194 44.5828 17.7738 14.9162 61.3164 12.4967 74.7339 60.5362 26.7774 57.8603 30.0572 45.4381 45.0325 82.6485 38.9134 70.7461 24.6954 46.4480
0.6938 0.1723 0.4654 0.2731 0.4253 0.3074 0.1022 0.3464 0.5351 0.5466 1.8661 1.8647 1.3846 3.8190 4.4848 13.4188 6.2445 2.5556 6.0058 1.1826 8.0431 7.4582 1.6523 2.6841 3.9954 6.0714 2.7130 6.3670 8.2248 2.7419 8.6119 3.1126 5.9476 5.1224 1.6724 3.6773 2.7891 5.2926 0.8160 1.4791 2.9210 3.7566 5.6940 1.2669 7.8450 2.4071 3.9585 4.0470 1.1153 0.5529 4.9308 0.9194 10.8082 13.6048 1.3532 34.1810 3.5457 37.3602 8.9640 11.1398 12.8893 16.2953 5.5481 34.1878 81.1867 10.4518 163.2752 105.8300 68.9498 94.0909 50.9767 87.9064 74.9787 73.9371 267.8669 76.1416 67.1055 42.8478 101.9359 21.7847 102.1446
0.7462 0.7406 0.7082 0.6103 0.7436 0.6990 0.1948 0.7374 0.7491 0.5409 0.7498 0.6129 0.7473 0.1288 0.6887 0.0859 0.4648 0.1172 0.1608 0.6238 0.0504 0.4200 0.6374 0.6691 0.6262 0.7383 0.6051 0.4828 0.7486 0.3137 0.6187 0.2240 0.7439 0.4946 0.6552 0.5405 0.5292 0.7148 0.6662 0.5384 0.7436 0.6334 0.6885 0.4506 0.7302 0.7219 0.7358 0.7023 0.2841 0.7500 0.5081 0.6823 0.7410 0.3508 0.7377 0.7443 0.7500 0.7224 0.7462 0.7449 0.7490 0.7091 0.4221 0.2220 0.0832 0.0834 0.0311 0.0857 0.7359 0.1225 0.6018 0.7496 0.2956 0.6884 0.1023 0.7341 0.5066 0.7292 0.7462 0.7499 0.6137
0.8547 0.8510 0.8292 0.7580 0.8529 0.8228 0.3260 0.8489 0.8565 0.7021 0.8570 0.7600 0.8554 0.2281 0.8157 0.1582 0.6347 0.2099 0.2771 0.7684 0.0960 0.5916 0.7786 0.8017 0.7701 0.8494 0.7540 0.6512 0.8562 0.4776 0.7645 0.3660 0.8532 0.6618 0.7917 0.7017 0.6921 0.8337 0.7996 0.6999 0.8529 0.7756 0.8155 0.6213 0.8441 0.8385 0.8478 0.8251 0.4425 0.8571 0.6739 0.8111 0.8512 0.5194 0.8491 0.8534 0.8571 0.8388 0.8547 0.8538 0.8565 0.8298 0.5937 0.3634 0.1537 0.1540 0.0603 0.1578 0.8479 0.2182 0.7514 0.8569 0.4564 0.8155 0.1856 0.8466 0.6725 0.8434 0.8547 0.8571 0.7606
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
6 6 6 6 6 6 6 6 7 6 6 6 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 12.00000 12.00000 12.00000 14.00307 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
1414.44297 1637.82598 2258.06485
0.99693 -0.07781 0.00849 0.07778 0.99696 0.00392 -0.00877 -0.00325 0.99996
1
0.06124 0.05288 0.03836
1.27594 1.10191 0.79924
192.07 215.91 242.11 255.92 376.22 401.80 407.16 450.13 475.59 522.84 625.97 680.52 722.18 751.77 826.65 893.97 950.96 992.81 1083.00 1208.10 1253.78 1292.63 1343.50 1403.73 1415.92 1457.45 1498.82 1520.89 1546.97 1586.91 1613.79 1646.28 1672.19 1684.63 1697.61 1729.54 1789.92 1818.93 1873.00 1898.86 1926.28 1946.04 1968.11 2001.45 2022.71 2050.42 2071.35 2096.81 2168.60 2171.43 2189.44 2249.22 2257.00 2265.62 2339.47 2344.18 2346.97 2357.04 2364.20 2365.70 2371.04 2380.03 2421.58 2729.56 4592.94 4595.50 4601.09 4613.23 4643.99 4649.41 4653.05 4654.93 4662.57 4665.69 4683.95 4684.75 4690.07 4713.12 4721.60 4723.85 4747.66
0.279824
0.290022
0.290966
0.245110
-480.547911
-480.537712
-480.536768
-480.582624
1.538018D-04
MUNgauss
RevisionA2.1
retrievium
12-Jun-2022
GDB_13 Smiles: CC1=C(C)C2(C)CCN3CC2C13
RHF
6-31G(d)
(6D,10F)
C1
163.136100
|X|Y|Z|
25.937584 28.154977 17.492789
23.376595
9
|36.858105|
|12.690714|36.858105|
|7.427211|14.353237|36.858105|
|5.908340|7.478747|12.684734|36.858105|
|4.973147|8.096489|12.383653|7.192887|36.858105|
|3.746475|5.191025|7.356768|6.186327|12.479766|36.858105|
|4.353452|6.234957|7.726864|5.667392|12.308091|7.489666|36.858105|
|4.858231|6.619142|6.400887|4.642555|7.512545|4.898392|12.296447|36.858105|
|5.230292|7.251895|6.007062|4.154569|6.930809|4.574624|7.597278|13.012224|53.358707|
|4.105669|5.645988|5.320133|3.796841|7.340062|5.248737|7.120335|7.998278|17.451109|36.858105|
|4.960359|7.845722|7.910265|4.984879|12.219713|7.394282|7.591572|6.901324|12.276423|12.425300|36.858105|
|7.268252|12.642337|8.262574|5.036521|8.115034|5.098708|6.501347|7.741929|17.101829|9.222376|12.498850|36.858105|
|17.595346|8.804192|6.868192|6.604583|4.486488|3.575770|3.969273|4.180400|5.719504|3.462639|4.170184|5.382838|0.500000|
|17.521101|8.902611|5.854485|4.811813|4.375716|3.317251|4.180904|5.061818|7.333611|3.985327|4.420785|6.540885|0.301531|0.500000|
|17.519427|8.891338|5.833340|4.788526|4.302462|3.398554|3.684811|4.059557|6.307697|3.841756|4.617519|6.564853|0.301643|0.303066|0.500000|
|6.660661|6.971270|8.832823|17.601944|5.350222|4.605783|4.552560|4.102004|5.119402|3.338574|4.194435|4.559527|0.241044|0.147594|0.146777|0.500000|
|4.800006|5.864134|8.879521|17.534473|6.378012|6.536113|4.790484|3.872450|4.906163|3.485226|4.630896|4.376773|0.146543|0.109419|0.116800|0.302051|0.500000|
|4.800563|5.860820|8.868457|17.521348|6.588892|5.963499|6.044695|4.710283|5.349664|3.593228|4.430377|4.372543|0.146319|0.117436|0.109070|0.301974|0.303053|0.500000|
|3.696527|4.960569|6.723139|5.943717|8.776223|17.536744|5.451818|4.059294|5.480416|4.600329|6.693340|4.777612|0.098931|0.088752|0.096139|0.126766|0.193685|0.147492|0.500000|
|3.214874|4.280047|5.418711|4.602914|8.821581|17.536262|6.768976|4.600117|5.946387|5.420401|6.774074|4.546491|0.084294|0.081349|0.082557|0.101822|0.132526|0.127162|0.301525|0.500000|
|3.482443|4.576069|6.550269|6.575265|8.748502|17.540990|6.852060|4.466042|5.356163|4.237335|5.402804|4.234039|0.095713|0.086664|0.086536|0.133203|0.197164|0.195952|0.301077|0.302059|0.500000|
|4.144964|5.520794|7.158535|6.206135|8.724556|6.602951|17.530675|8.733828|7.631500|5.075263|5.512976|5.111788|0.110376|0.111215|0.095913|0.137347|0.140976|0.208912|0.137525|0.159887|0.195866|0.500000|
|3.525241|4.725284|5.574139|4.464028|8.797810|7.128844|17.537566|8.747056|8.636958|6.982778|6.590038|5.227814|0.090185|0.094975|0.086224|0.102337|0.111855|0.132905|0.142718|0.210725|0.181135|0.304723|0.500000|
|5.642031|7.110040|6.504022|4.949964|6.278056|4.292104|8.727253|17.600005|12.486755|5.771086|5.560548|6.970021|0.135697|0.173437|0.123765|0.127036|0.109957|0.140406|0.102244|0.108248|0.113255|0.222138|0.174747|0.500000|
|3.884367|4.826102|4.721680|3.746716|5.552531|4.120442|8.756412|17.557582|12.510645|6.815624|5.318356|5.620371|0.095433|0.114955|0.093422|0.093925|0.089727|0.108272|0.095923|0.113058|0.107022|0.196983|0.224000|0.303997|0.500000|
|3.732196|4.768817|4.325286|3.238682|5.384343|4.255962|5.068720|5.753140|12.245377|17.571467|8.730224|7.554348|0.087345|0.101429|0.101413|0.081335|0.084283|0.084374|0.109720|0.123314|0.097550|0.109476|0.140538|0.127478|0.146249|0.500000|
|3.448838|4.538642|4.577975|3.479708|6.538074|5.176886|7.317287|7.471441|11.861804|17.582079|8.338650|6.249168|0.083814|0.094129|0.088994|0.084437|0.089697|0.094977|0.121212|0.160209|0.119054|0.144958|0.237287|0.146505|0.201850|0.300717|0.500000|
|4.374893|6.255835|6.432491|4.510466|8.585688|7.087873|5.533474|4.954864|8.348557|8.332239|17.550355|8.372550|0.105111|0.106240|0.119530|0.106999|0.124314|0.109505|0.206295|0.185545|0.141354|0.122242|0.142906|0.117980|0.114003|0.206354|0.178435|0.500000|
|6.762633|8.705264|5.931599|4.117567|5.682116|4.113391|4.776967|5.677500|12.216973|7.447304|8.529644|17.573467|0.137580|0.173684|0.195480|0.108373|0.103133|0.099635|0.112027|0.105175|0.096803|0.110148|0.114306|0.148327|0.127098|0.207064|0.145648|0.200727|0.500000|
480.621100
-2665.768884
1001.470147
-69.959819
-1253.637456
772.809721
-480.827735
2.000430
4054000000000003
41805ED1FFFFFFFF
411748471C71C71B
40E3496000000001
C014000000000000
416067FADFFFFFFF