Version2.5
2023-01-05T12:34:53Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
25-Dec-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC12CC1CC1CC1CC2(C)N
RHF
6-31G(d)
(6D,7F)
CC12CC1CC1CC1CC2(C)N
C1[X(C11H19N)]
87
C1
218
CC12CC1CC1CC1CC2(C)N
CC12CC1CC1C(CC2(C)N)C1
CC1(N)CC2CC2CC3CC13C
InChIKey=JEQUBVWVZDAARG-UHFFFAOYSA-N
InChI=1S/C11H19N/c1-10-6-9(10)4-7-3-8(7)5-11(10,2)12/h7-9H,3-6,12H2,1-2H3
InChI=1/C11H19N/c1-10-6-9(10)4-7-3-8(7)5-11(10,2)12/h7-9H,3-6,12H2,1-2H3
CC12CC1CC1CC1CC2(C)N
C01[X(C11H19N1)]
87
C1
218
CC12CC1CC1CC1CC2(C)N
C[C@]12C[C@H]1C[C@@H]1[C@H](C[C@]2(C)N)C1
C[C@]1(N)C[C@@H]2C[C@@H]2C[C@@H]3C[C@]13C
InChIKey=JEQUBVWVZDAARG-XXFSISAASA-N
InChI=1S/C11H19N/c1-10-6-9(10)4-7-3-8(7)5-11(10,2)12/h7-9H,3-6,12H2,1-2H3/t7-,8+,9-,10+,11+/m1/s1
InChI=1/C11H19N/c1-10-6-9(10)4-7-3-8(7)5-11(10,2)12/h7-9H,3-6,12H2,1-2H3/t7-,8+,9-,10+,11+/m1/s1
4.817113406102D+02
-2.686673093343D+03
781.9981051915
-481.9839323
1-A
1956.2163
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|
-15.53112 -11.25998 -11.22792 -11.21765 -11.21498 -11.21398 -11.21200 -11.21044 -11.20971 -11.20915 -11.20644 -11.20546 -1.20110 -1.14979 -1.13321 -1.01572 -0.97902 -0.94901 -0.92888 -0.83225 -0.79927 -0.79548 -0.73836 -0.71629 -0.66679 -0.65507 -0.64364 -0.61106 -0.60065 -0.57948 -0.56784 -0.55424 -0.54459 -0.53835 -0.52821 -0.52540 -0.51160 -0.49272 -0.48279 -0.47225 -0.45082 -0.40369 -0.39486 -0.38446 -0.37390 -0.36150
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.21429 0.23939 0.24739 0.25292 0.27099 0.28247 0.28771 0.29482 0.30895 0.32024 0.32567 0.33456 0.34026 0.34248 0.35323 0.35982 0.36570 0.36723 0.37579 0.38524 0.39722 0.40468 0.42826 0.43986 0.44827 0.46360 0.47331 0.47793 0.49529 0.50343 0.50965 0.54602 0.56028 0.68551 0.71284 0.72906 0.73959 0.74966 0.77484 0.78328 0.80998 0.81775 0.83568 0.84161 0.86132 0.88401 0.90386 0.91686 0.92324 0.93957 0.94560 0.95595 0.97238 0.99579 0.99907 1.01159 1.01967 1.03650 1.06789 1.07346 1.08844 1.10177 1.13003 1.14666 1.15476 1.16369 1.17726 1.18685 1.18944 1.19821 1.20052 1.21337 1.22115 1.22866 1.24063 1.24283 1.24581 1.26389 1.26765 1.28480 1.29848 1.30190 1.30580 1.31710 1.33793 1.34864 1.40580 1.42728 1.47246 1.49567 1.54037 1.59867 1.60391 1.64696 1.68929 1.74533 1.76938 1.80980 1.85103 1.87307 1.88770 1.93906 1.94658 1.99614 2.02347 2.04408 2.08671 2.10127 2.12533 2.14646 2.15508 2.18129 2.19086 2.21266 2.22537 2.24455 2.24909 2.27805 2.29645 2.31656 2.34847 2.36563 2.40391 2.42435 2.45852 2.47500 2.49302 2.50001 2.52032 2.54286 2.58776 2.59800 2.60313 2.61801 2.64427 2.65319 2.68311 2.70390 2.71866 2.73741 2.77056 2.77633 2.81340 2.83388 2.87469 2.91786 2.92645 2.97016 2.99331 3.01691 3.05648 3.08488 3.09545 3.15174 3.17260 3.18240 3.21571 3.24924 3.26142 3.32727 4.30209 4.56840 4.64960 4.71228 4.72529 4.81441 4.86424 4.96316 4.99608 5.05790 5.10577 5.21681
15.66792
-0.8275 -0.5575 0.5535
1.1410
|XX|YY|ZZ|XY|XZ|YZ|
-75.1546 -73.0347 -77.3376 1.3585 0.8701 -0.3255
|XX|YY|ZZ|XY|XZ|YZ|
0.0210 2.1409 -2.1619 1.3585 0.8701 -0.3255
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-10.3329 -14.0408 1.9719 -6.9450 -4.8763 -8.7465 2.7484 1.0260 -7.9943 -2.1836
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1423.9757 -808.3924 -417.8763 2.8593 7.3899 14.9836 7.9928 3.7930 2.9965 -374.6767 -297.5903 -213.7884 15.0304 3.2018 2.4868
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|
96.9355 177.1579 237.3330 261.7733 281.0268 288.6243 304.5876 322.5197 337.4068 357.2783 392.0194 413.6137 433.6358 446.8345 495.6749 503.5127 534.4069 616.7608 646.6012 690.5512 842.8989 871.9263 888.0514 908.4725 940.3108 961.5371 982.7749 1011.4050 1016.5283 1019.6622 1035.7231 1062.9019 1098.5040 1112.4907 1141.7210 1167.3514 1180.7134 1196.8932 1204.5557 1212.8455 1228.8448 1235.1106 1250.2046 1267.1290 1296.5883 1323.1241 1328.8773 1334.2871 1390.5888 1395.0203 1430.0546 1467.5206 1491.2007 1506.5044 1552.0324 1559.4263 1564.0169 1570.8676 1586.2033 1637.1742 1640.4596 1643.3453 1650.3677 1654.7127 1658.6746 1662.1649 1666.8789 1847.7767 3183.8069 3196.7493 3203.0639 3208.8204 3238.8746 3252.9663 3258.8260 3263.4070 3275.1700 3286.9590 3294.5455 3296.7949 3305.3943 3317.2384 3353.8953 3367.0189 3375.9836 3722.5088 3805.8250
2.9360 2.8732 2.4532 1.5190 2.3138 1.2106 1.6252 2.8449 1.4724 1.9871 2.1580 3.0314 2.5611 2.6389 2.1378 2.3842 2.6927 2.4105 2.8078 2.8070 2.2636 2.1907 2.2863 2.0775 1.4925 1.6481 1.6564 1.7640 1.3804 1.4820 1.6706 1.5549 1.7609 3.1452 1.7708 1.7707 1.3917 1.4119 1.5393 1.5226 1.6743 1.7516 2.0561 1.3890 1.6877 2.0269 1.7461 1.7048 1.4894 1.4628 1.6718 1.4544 1.4553 2.1958 1.5869 1.2803 1.3819 1.3852 1.5495 1.0854 1.0572 1.0796 1.0923 1.2344 1.4906 1.0778 1.1321 1.0912 1.0718 1.0427 1.0418 1.0685 1.0971 1.0978 1.0973 1.0905 1.0997 1.1015 1.0582 1.0572 1.0894 1.0907 1.0943 1.1164 1.1130 1.0523 1.0916
0.0163 0.0531 0.0814 0.0613 0.1077 0.0594 0.0888 0.1744 0.0988 0.1494 0.1954 0.3055 0.2837 0.3104 0.3095 0.3561 0.4531 0.5402 0.6917 0.7887 0.9476 0.9813 1.0624 1.0102 0.7775 0.8978 0.9426 1.0632 0.8404 0.9079 1.0559 1.0350 1.2520 2.2935 1.3600 1.4217 1.1431 1.1917 1.3159 1.3196 1.4897 1.5743 1.8934 1.3140 1.6716 2.0907 1.8167 1.7882 1.6969 1.6772 2.0143 1.8455 1.9067 2.9362 2.2521 1.8344 1.9916 2.0139 2.2970 1.7141 1.6763 1.7178 1.7528 1.9914 2.4162 1.7544 1.8532 2.1951 6.4011 6.2784 6.2977 6.4822 6.7809 6.8446 6.8660 6.8424 6.9502 7.0118 6.7672 6.7698 7.0128 7.0717 7.2522 7.4571 7.4742 8.5914 9.3152
0.2638 0.4598 0.9165 0.3775 3.4243 1.4717 1.9640 0.3107 34.9632 14.4078 5.4760 0.9489 1.5374 6.2728 0.9100 0.4210 3.1418 3.8008 3.6312 2.7649 0.4074 2.5121 7.8530 7.0297 15.4159 15.2745 25.6228 5.2342 61.9369 2.2000 4.2539 10.9943 2.6722 27.1034 4.5153 9.2816 5.5943 3.7231 1.1821 3.0508 7.0857 18.9881 7.9734 3.0960 0.0920 10.0057 3.9627 0.8335 1.6403 3.3616 0.8941 4.9982 0.5012 5.3132 2.1244 5.6942 1.4036 2.3564 0.3118 0.0733 0.5620 0.6428 5.0620 0.8648 0.5899 4.5277 13.6931 51.9111 35.7504 25.2375 78.8470 41.1650 10.5889 70.8646 14.7120 14.6470 43.6148 19.4339 34.8736 41.5716 28.9981 36.5891 8.3463 31.5775 37.4225 0.2914 0.0332
0.0423 0.2016 0.6569 0.4527 0.1527 0.1351 0.2922 1.3329 0.7576 2.1131 0.6251 0.6453 3.6067 1.5382 1.2608 2.2385 2.1818 3.9334 6.7290 10.3321 5.1410 9.7996 14.6232 3.5491 2.6399 5.9193 8.9097 2.7978 6.3448 4.8770 5.8244 10.7327 5.7346 9.9927 8.7694 5.1845 3.3809 2.7290 1.7448 1.3851 1.8584 2.8125 5.7277 1.2271 4.4278 3.8357 4.9015 9.4172 6.1192 4.7239 7.8518 3.0954 1.4025 4.5068 2.4220 2.4599 1.9434 5.0516 7.1713 4.8901 12.4321 5.5471 17.2669 8.2776 3.8758 13.5038 7.9033 6.3450 39.6353 10.2797 180.5713 137.8370 24.2782 30.3613 68.5072 33.2020 52.7712 53.9743 31.5719 155.2487 79.7156 98.9393 65.0832 54.1819 96.0827 92.6036 59.4168
0.7434 0.7114 0.7033 0.6282 0.7467 0.7476 0.4767 0.6593 0.5203 0.6342 0.2842 0.6544 0.1347 0.7457 0.1567 0.0612 0.2540 0.2094 0.2191 0.1807 0.4169 0.6520 0.7500 0.2997 0.7426 0.5148 0.4459 0.7407 0.7441 0.7496 0.7499 0.6982 0.5702 0.3821 0.2797 0.6055 0.5425 0.6985 0.5434 0.3832 0.4495 0.6548 0.6403 0.7497 0.7131 0.1225 0.6188 0.3525 0.5974 0.4409 0.6019 0.7225 0.7136 0.5855 0.4977 0.6114 0.6173 0.3087 0.4847 0.7376 0.7425 0.7465 0.7415 0.7373 0.4902 0.7295 0.7452 0.5850 0.4141 0.7362 0.0248 0.2262 0.7469 0.6966 0.7238 0.4777 0.7445 0.5863 0.2868 0.1241 0.3018 0.2807 0.3494 0.6579 0.4461 0.1320 0.7113
0.8528 0.8314 0.8258 0.7716 0.8550 0.8556 0.6457 0.7946 0.6845 0.7761 0.4427 0.7911 0.2375 0.8543 0.2710 0.1154 0.4052 0.3463 0.3594 0.3061 0.5885 0.7893 0.8571 0.4612 0.8523 0.6797 0.6168 0.8510 0.8533 0.8569 0.8571 0.8223 0.7262 0.5530 0.4371 0.7543 0.7034 0.8225 0.7041 0.5541 0.6202 0.7914 0.7807 0.8569 0.8325 0.2183 0.7645 0.5213 0.7479 0.6120 0.7515 0.8389 0.8329 0.7385 0.6647 0.7589 0.7634 0.4717 0.6529 0.8490 0.8522 0.8548 0.8516 0.8488 0.6579 0.8436 0.8540 0.7382 0.5857 0.8481 0.0485 0.3690 0.8551 0.8212 0.8398 0.6466 0.8535 0.7392 0.4457 0.2208 0.4637 0.4383 0.5178 0.7937 0.6170 0.2333 0.8313
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 6 6 6 6 6 6 7 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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
1336.29411 2029.03035 2592.66124
0.99999 0.00308 0.00414 -0.00301 0.99985 -0.01697 -0.00419 0.01695 0.99985
1
0.06482 0.04269 0.03341
1.35056 0.88946 0.69610
139.47 254.89 341.47 376.63 404.33 415.27 438.23 464.03 485.45 514.04 564.03 595.10 623.91 642.90 713.17 724.44 768.89 887.38 930.31 993.55 1212.74 1254.51 1277.71 1307.09 1352.90 1383.44 1413.99 1455.19 1462.56 1467.07 1490.17 1529.28 1580.50 1600.63 1642.68 1679.56 1698.78 1722.06 1733.09 1745.01 1768.03 1777.05 1798.77 1823.12 1865.50 1903.68 1911.96 1919.74 2000.75 2007.12 2057.53 2111.43 2145.51 2167.52 2233.03 2243.67 2250.27 2260.13 2282.19 2355.53 2360.26 2364.41 2374.51 2380.76 2386.46 2391.48 2398.27 2658.54 4580.79 4599.41 4608.49 4616.78 4660.02 4680.29 4688.72 4695.31 4712.24 4729.20 4740.12 4743.35 4755.73 4772.77 4825.51 4844.39 4857.29 5355.86 5475.73
0.304688
0.315319
0.316263
0.269849
-481.679244
-481.668613
-481.667669
-481.714083
1.556733D-04
MUNgauss
RevisionA2.1
retrievium
05-Jan-2023
GDB_13 Smiles: CC12CC1CC1CC1CC2(C)N
RHF
6-31G(d)
(6D,10F)
C1
165.151750
|X|Y|Z|
31.999031 24.952158 17.597288
24.130346
9
|36.858105|
|12.479424|36.858105|
|7.513037|12.665818|36.858105|
|7.518862|12.582261|12.692841|36.858105|
|4.839711|7.020411|7.261703|12.490489|36.858105|
|4.372521|5.880899|5.094475|7.496112|12.585510|36.858105|
|3.431208|4.438836|4.032145|5.001148|7.296818|12.688847|36.858105|
|4.383274|5.979180|4.769757|5.995941|7.422178|12.767691|12.685751|36.858105|
|4.863441|7.312593|5.767386|6.161508|6.515464|7.345672|7.239853|12.567885|36.858105|
|7.385018|12.243767|7.164545|6.967372|5.715568|5.719459|4.877870|7.421471|12.351638|36.858105|
|5.800815|7.555562|6.128002|4.996032|4.225323|4.030210|3.732780|4.905385|7.618608|12.358087|36.858105|
|6.869206|7.758617|4.919953|5.258816|4.515067|5.028650|4.363970|6.648005|7.920638|12.960135|7.692040|53.358707|
|17.571012|8.823787|7.321858|7.245571|4.612643|3.967746|3.113185|3.752969|4.023980|5.426065|4.600595|6.758529|0.500000|
|17.585296|8.783553|5.579374|6.375153|4.536735|4.441727|3.457651|4.475813|4.612874|6.554189|4.925776|10.081407|0.302120|0.500000|
|17.518555|8.738842|6.239362|5.528602|3.942284|3.638225|3.024855|3.812579|4.418390|6.793346|6.324038|8.893859|0.303587|0.300499|0.500000|
|7.125343|8.540203|17.686277|8.482069|5.445562|4.054504|3.305042|3.782997|4.387852|5.424538|5.110534|5.629144|0.223597|0.144296|0.173812|0.500000|
|5.481939|8.548656|17.682628|8.667799|6.885364|4.893304|4.164792|4.747861|6.107495|6.694696|6.319679|6.094990|0.144800|0.122097|0.137455|0.294009|0.500000|
|7.453795|8.777903|8.685090|17.669350|8.741051|6.161515|4.217323|4.833028|4.685164|5.345455|4.088095|6.189074|0.230961|0.185017|0.147810|0.210699|0.172340|0.500000|
|4.147626|5.345428|5.835238|8.931753|17.526561|8.888208|5.949045|5.480515|4.764716|4.351432|3.439934|4.988278|0.115889|0.109796|0.095158|0.134643|0.152834|0.226633|0.500000|
|4.235559|6.168291|7.146138|8.852021|17.577650|8.919306|7.181502|6.785934|6.790593|5.500984|4.365898|5.648337|0.111782|0.107483|0.100797|0.147662|0.223235|0.176529|0.306736|0.500000|
|4.188654|5.101746|4.350784|6.380324|8.661852|17.676642|8.627173|8.678676|5.495575|4.790211|3.482251|6.293107|0.107622|0.124303|0.096078|0.101179|0.112012|0.165912|0.214756|0.173372|0.500000|
|2.993843|3.654082|3.314925|4.031318|5.417819|8.551493|17.699323|8.574006|5.413499|3.989733|3.169691|5.192008|0.076216|0.085650|0.074234|0.078133|0.093762|0.099547|0.134525|0.144627|0.211320|0.500000|
|3.164259|4.126291|4.007827|4.667480|6.840103|8.581226|17.678523|8.551226|6.737321|4.509353|3.670328|5.232783|0.080889|0.086046|0.078862|0.091439|0.121064|0.108047|0.158801|0.220483|0.171314|0.293315|0.500000|
|4.192259|5.192085|4.018110|4.932175|5.528708|8.712674|8.680149|17.726416|8.711678|6.532869|4.473676|9.807516|0.098692|0.125525|0.102859|0.092341|0.108172|0.118268|0.123626|0.137804|0.216828|0.213594|0.171410|0.500000|
|4.059172|5.423493|4.492295|4.571468|4.797681|5.484202|6.076629|8.923922|17.488852|8.899701|7.250971|9.732511|0.094482|0.109014|0.107795|0.101003|0.133941|0.103087|0.105240|0.141033|0.123173|0.137649|0.162505|0.212999|0.500000|
|4.404117|6.692815|6.322377|6.259079|7.063852|6.798984|6.962179|8.841862|17.575940|8.808895|6.956008|7.726419|0.106161|0.111603|0.111898|0.130500|0.210696|0.128833|0.142363|0.241219|0.138198|0.141221|0.209185|0.172417|0.306526|0.500000|
|4.999308|6.736813|6.654906|4.957900|4.301217|3.888244|3.664070|4.522382|6.925506|8.689525|17.566588|7.567765|0.118123|0.116008|0.146329|0.153490|0.217198|0.111034|0.097886|0.130484|0.091790|0.085560|0.104358|0.110157|0.179548|0.208043|0.500000|
|6.396190|6.993484|5.738157|4.582139|3.710252|3.494327|3.168393|4.032470|5.501498|8.723095|17.544400|9.319079|0.140031|0.145660|0.222692|0.144795|0.153345|0.109579|0.086750|0.103641|0.086967|0.076562|0.085813|0.105770|0.145127|0.141610|0.302102|0.500000|
|4.553512|5.484904|4.590139|4.023866|3.632843|3.646622|3.563790|4.618474|6.950440|8.770577|17.526196|9.633549|0.103394|0.114966|0.137601|0.110028|0.133763|0.094350|0.083828|0.104882|0.088581|0.085991|0.097543|0.121572|0.219413|0.170609|0.301514|0.301727|0.500000|
|5.072837|5.712576|4.092155|4.278858|3.939920|4.519104|4.263083|6.331493|7.582641|9.361619|7.034525|25.846127|0.109641|0.149361|0.139971|0.097185|0.108676|0.103727|0.090423|0.104040|0.115165|0.106009|0.105189|0.201539|0.225620|0.150013|0.144141|0.167953|0.210955|0.500000|
|7.554388|6.995678|4.610534|4.688565|3.871338|4.100548|3.569226|4.956380|5.779715|9.274969|7.255677|25.892411|0.147318|0.230361|0.224397|0.113333|0.114246|0.117900|0.090396|0.099358|0.107972|0.088610|0.089469|0.146951|0.150334|0.127407|0.144698|0.209722|0.184085|0.330446|0.500000|
481.711206
-2686.673228
1011.679013
-70.699089
-1263.982098
781.998161
-481.983937
2.000566
406F80000000000A
4179BCFDDFFFFFFA
4111E7A57A6F4DE6
40FF82A000000000
4010000000000000
415C63A7FFFFFFFD