Version2.5
2022-03-24T11:14:53Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
23-Jan-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1CC=CC1C(=CC=C)C#C
RHF
6-31G(d)
(6D,7F)
CC1CC=CC1C(=CC=C)C#C
C1[X(C12H14)]
72
C1
208
CC1CC=CC1C(=CC=C)C#C
CC1CC=CC1C(=CC=C)C#C
CC1CC=CC1C(=CC=C)C#C
InChIKey=BMMMYHLPJRULRN-UHFFFAOYSA-N
InChI=1S/C12H14/c1-4-7-11(5-2)12-9-6-8-10(12)3/h2,4,6-7,9-10,12H,1,8H2,3H3
InChI=1/C12H14/c1-4-7-11(5-2)12-9-6-8-10(12)3/h2,4,6-7,9-10,12H,1,8H2,3H3
CC1CC=CC1C(=CC=C)C#C
C01[X(C12H14)]
72
C1
208
CC1CC=CC1C(=CC=C)C#C
CCC[C@H]([C@@H]1CCC[C@@H]1C)CC
CCC[C@@H](CC)[C@@H]1CCC[C@@H]1C
InChIKey=FSGWTIDJUUCIFW-QJPTWQEYSA-N
InChI=1S/C12H24/c1-4-7-11(5-2)12-9-6-8-10(12)3/h10-12H,4-9H2,1-3H3/t10-,11+,12+/m0/s1
InChI=1/C12H24/c1-4-7-11(5-2)12-9-6-8-10(12)3/h10-12H,4-9H2,1-3H3/t10-,11+,12+/m0/s1
4.621399733710D+02
-2.358181353205D+03
640.8525539171
-462.4480325
1-A
2413.0605
43
165
208
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.10546 0.18950 0.21856 0.22537 0.23871 0.26528 0.27214 0.27689 0.29007 0.29332 0.30619 0.31462 0.32145 0.33018 0.33491 0.34495 0.35671 0.35740 0.36820 0.38057 0.40328 0.42731 0.44273 0.48009 0.49294 0.52309 0.55358 0.58789 0.59593 0.61880 0.64213 0.67107 0.71545 0.72024 0.72774 0.75645 0.76989 0.77582 0.79937 0.81851 0.82998 0.83852 0.84623 0.86315 0.87575 0.88200 0.89701 0.90928 0.92635 0.93658 0.94361 0.94939 0.96009 0.97727 0.98648 1.03109 1.06438 1.06987 1.08266 1.10862 1.12776 1.13957 1.14044 1.14875 1.16053 1.16447 1.17720 1.17867 1.18830 1.19319 1.21333 1.21416 1.22466 1.22910 1.23766 1.27909 1.30385 1.31101 1.33456 1.36456 1.37925 1.39095 1.45952 1.49810 1.55114 1.57053 1.59966 1.61445 1.65164 1.66251 1.69447 1.70295 1.75504 1.76977 1.80208 1.81098 1.82419 1.84661 1.88670 1.90337 1.94284 2.00134 2.02420 2.06277 2.07960 2.10071 2.11396 2.14654 2.16932 2.20221 2.24575 2.25588 2.26323 2.27545 2.29687 2.30263 2.32048 2.33704 2.37354 2.39407 2.41008 2.45901 2.46828 2.52501 2.54152 2.54908 2.58745 2.59705 2.61592 2.66353 2.67583 2.69990 2.71381 2.75595 2.79448 2.83241 2.83888 2.85565 2.90023 2.92160 2.96663 2.98433 3.04437 3.06711 3.09049 3.14073 3.17492 3.23713 3.28421 3.33096 3.38086 3.55785 3.87718 4.52701 4.56847 4.59288 4.61326 4.64401 4.69737 4.76313 4.82275 4.86125 4.97541 5.14750 5.27721
11.05508
0.0805 -0.3798 0.0619
0.3932
|XX|YY|ZZ|XY|XZ|YZ|
-68.7314 -66.2666 -75.6051 0.4278 0.4324 -1.5744
|XX|YY|ZZ|XY|XZ|YZ|
1.4696 3.9344 -5.4040 0.4278 0.4324 -1.5744
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-7.4930 19.9608 0.2550 -8.8041 -4.1715 -2.6075 7.4229 1.3912 -3.5754 6.7726
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2157.6336 -479.8817 -437.2317 29.4218 23.4983 -15.0580 -35.0913 -1.7160 8.8047 -475.9896 -483.1943 -173.1199 -4.2949 2.7375 2.2449
0
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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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
45.6943 71.7819 110.6372 144.1054 153.2517 159.8757 259.4079 292.3508 307.2603 341.2882 349.3380 417.5592 439.0371 446.6136 501.5400 687.2483 746.9576 765.4783 774.3825 787.3224 805.2011 813.1495 830.4326 869.7218 885.1964 962.3663 1016.8068 1027.0116 1036.5272 1064.7599 1076.1808 1089.8728 1102.7015 1146.4080 1165.0301 1180.5217 1219.6618 1228.6461 1255.3762 1338.7026 1341.2503 1388.6833 1421.6951 1430.6085 1441.2727 1463.1471 1497.2062 1508.4174 1524.7693 1567.3606 1593.8462 1640.3755 1647.1977 1651.8680 1807.4237 1851.6333 1882.5547 2393.8667 3179.5457 3185.1286 3206.7040 3226.1883 3229.5183 3267.7011 3289.7022 3331.6525 3341.6138 3368.4800 3376.1638 3396.4103 3416.4286 3662.7611
3.8132 2.8634 3.4993 3.4638 2.6331 3.1729 2.2891 1.7805 1.5623 3.2787 3.1791 2.7585 2.9734 2.3810 3.8966 2.6066 1.6191 2.0969 1.9123 1.7917 1.5154 3.4705 3.8565 2.6378 2.5493 2.2609 1.6348 1.8776 1.4900 1.7521 1.3727 1.3174 1.7570 1.1352 1.7073 1.6749 1.7860 1.3397 1.7377 1.3064 2.2148 1.6120 1.3615 1.5193 1.3190 1.5458 1.4197 1.3826 1.6392 1.2832 1.2948 1.0681 1.0643 1.0616 4.9492 6.2784 4.8615 5.8349 1.0817 1.0725 1.0426 1.0818 1.0967 1.0996 1.1034 1.0641 1.0879 1.0870 1.0941 1.1053 1.1152 1.1665
0.0047 0.0087 0.0252 0.0424 0.0364 0.0478 0.0908 0.0897 0.0869 0.2250 0.2286 0.2834 0.3377 0.2798 0.5775 0.7254 0.5322 0.7239 0.6757 0.6544 0.5789 1.3520 1.5669 1.1756 1.1769 1.2337 0.9959 1.1668 0.9432 1.1703 0.9367 0.9220 1.2587 0.8790 1.3653 1.3753 1.5653 1.1916 1.6135 1.3794 2.3475 1.8316 1.6213 1.8321 1.6143 1.9497 1.8751 1.8534 2.2454 1.8573 1.9380 1.6934 1.7013 1.7068 9.5259 12.6826 10.1511 19.7009 6.4432 6.4107 6.3165 6.6340 6.7391 6.9181 7.0356 6.9588 7.1571 7.2669 7.3478 7.5119 7.6689 9.2207
0.0406 0.0522 0.3605 0.0887 0.1873 0.7011 0.2099 1.2393 0.9562 2.1559 1.8601 4.6386 1.5938 0.6425 2.1923 2.6467 15.2755 4.3996 29.1144 35.7014 40.8105 6.0280 1.8742 23.2112 4.7175 0.9612 2.3917 3.7555 4.3233 2.6770 57.4608 0.2099 6.0719 13.3114 3.0587 0.0400 1.8397 0.9634 1.7586 1.0263 3.2531 11.9473 2.2445 6.5526 1.9830 0.5365 4.0258 5.1969 5.6869 5.3506 2.5977 1.6035 5.0465 3.4745 8.2749 1.1136 0.2962 4.1899 34.4691 39.8194 23.0082 45.7867 51.5530 56.4324 35.8674 11.3353 15.4063 12.7708 3.8352 25.2150 21.5346 67.9917
7.2997 2.7315 2.7710 8.4032 8.3927 3.8570 2.8185 1.4860 2.1103 4.3596 5.6698 3.2168 4.9582 4.5775 8.5756 9.0047 4.3056 10.2387 1.1355 19.3098 1.4518 6.8838 13.6075 8.0789 14.0425 3.3492 3.1145 11.5505 7.5618 5.7399 12.1041 1.1110 7.6874 7.2589 3.0326 3.4609 4.5976 26.7250 9.9447 14.7674 133.3201 15.8763 11.4868 32.0781 57.1719 15.0388 35.9725 5.2534 11.5528 2.4457 31.3261 17.6455 19.8911 10.7218 77.4455 17.1445 1207.5833 348.1544 89.6580 77.4134 61.8384 142.0426 105.8065 68.2670 30.7734 45.2767 89.5215 105.9418 38.9561 138.5857 118.6315 26.8493
0.7432 0.7469 0.7371 0.7386 0.7314 0.7498 0.5346 0.4521 0.4668 0.4914 0.4051 0.7480 0.4072 0.2161 0.5620 0.6731 0.7480 0.7499 0.7275 0.7451 0.3740 0.3338 0.1915 0.6220 0.2763 0.6473 0.5002 0.2577 0.5904 0.6803 0.7432 0.7449 0.5975 0.7461 0.7469 0.5861 0.6706 0.4573 0.7447 0.6406 0.4332 0.5051 0.3100 0.5096 0.3549 0.1843 0.3177 0.6634 0.3391 0.4981 0.4482 0.6435 0.7052 0.6649 0.3533 0.2463 0.2893 0.2628 0.2160 0.4070 0.1076 0.0728 0.7421 0.7339 0.6470 0.1228 0.1938 0.6104 0.3976 0.1510 0.5822 0.3159
0.8527 0.8551 0.8486 0.8497 0.8448 0.8570 0.6967 0.6227 0.6365 0.6590 0.5767 0.8558 0.5787 0.3554 0.7196 0.8046 0.8558 0.8571 0.8423 0.8539 0.5444 0.5006 0.3214 0.7670 0.4330 0.7859 0.6669 0.4098 0.7425 0.8097 0.8527 0.8538 0.7481 0.8546 0.8551 0.7390 0.8028 0.6276 0.8537 0.7810 0.6046 0.6712 0.4733 0.6752 0.5239 0.3112 0.4822 0.7976 0.5065 0.6650 0.6190 0.7831 0.8271 0.7987 0.5222 0.3952 0.4488 0.4162 0.3552 0.5786 0.1943 0.1358 0.8520 0.8465 0.7857 0.2187 0.3247 0.7581 0.5690 0.2623 0.7359 0.4801
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
6 6 6 6 6 6 6 6 6 6 6 6 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 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
1085.45771 3248.09157 3506.98001
0.99997 0.00340 -0.00623 -0.00344 0.99998 -0.00604 0.00621 0.00607 0.99996
1
0.07979 0.02667 0.02470
1.66265 0.55563 0.51461
65.74 103.28 159.18 207.34 220.49 230.03 373.23 420.63 442.08 491.04 502.62 600.77 631.68 642.58 721.60 988.80 1074.71 1101.35 1114.16 1132.78 1158.50 1169.94 1194.81 1251.34 1273.60 1384.63 1462.96 1477.64 1491.33 1531.95 1548.38 1568.08 1586.54 1649.43 1676.22 1698.51 1754.82 1767.75 1806.21 1926.09 1929.76 1998.01 2045.50 2058.33 2073.67 2105.14 2154.15 2170.28 2193.80 2255.08 2293.19 2360.13 2369.95 2376.67 2600.48 2664.09 2708.58 3444.24 4574.66 4582.69 4613.73 4641.77 4646.56 4701.49 4733.15 4793.50 4807.84 4846.49 4857.55 4886.68 4915.48 5269.90
0.237947
0.249394
0.250338
0.200180
-462.210086
-462.198639
-462.197694
-462.247853
1.682341D-04
MUNgauss
RevisionA2.1
retrievium
24-Mar-2022
GDB_13 Smiles: CC1CC=CC1C(=CC=C)C#C
RHF
6-31G(d)
(6D,10F)
C1
158.109551
|X|Y|Z|
40.728389 21.100810 17.578639
24.720687
5
|36.858105|
|12.451086|36.858105|
|7.514573|12.292133|36.858105|
|5.786360|7.936692|12.625921|36.858105|
|5.746305|7.922636|8.124124|14.458551|36.858105|
|7.310411|12.176249|7.792369|8.111751|12.573624|36.858105|
|6.374550|7.240813|4.991432|5.238791|7.414742|12.518686|36.858105|
|4.907469|5.462340|3.956541|3.972751|5.121547|7.656305|14.282046|36.858105|
|3.885950|3.959598|3.078390|3.111994|3.814039|4.904426|7.625672|13.015599|36.858105|
|3.191764|3.282289|2.640381|2.629794|3.108730|3.859774|5.158808|7.769375|14.389843|36.858105|
|5.881887|5.579703|4.322019|4.777411|6.402671|7.492913|13.188315|7.878478|6.464912|4.461506|36.858105|
|4.932137|4.411187|3.704105|4.149676|5.145664|5.293095|7.234068|5.415978|5.104678|3.787900|16.020685|36.858105|
|17.539096|8.847468|6.836897|4.946240|4.576859|5.394476|4.712221|3.935528|3.264381|2.793237|4.425639|3.931028|0.500000|
|17.573478|8.744726|5.456441|4.584882|4.895171|6.593307|6.932044|5.648220|4.566241|3.680266|6.380232|5.236451|0.301984|0.500000|
|17.571518|8.754488|6.881569|6.137342|6.057976|6.627241|6.054311|4.476890|3.674982|2.989220|6.474925|5.809846|0.301338|0.301592|0.500000|
|8.938639|17.551842|8.718255|5.819021|5.819342|8.752369|6.119530|5.301488|3.882180|3.340794|4.599314|3.705867|0.216287|0.212640|0.173669|0.500000|
|5.599090|8.670454|17.493335|8.876906|6.418144|6.375196|4.268542|3.604895|2.835547|2.498585|3.617414|3.124763|0.150584|0.123772|0.139102|0.223451|0.500000|
|7.380318|8.650917|17.536597|8.755810|5.979278|5.676019|4.168416|3.391769|2.754787|2.388527|3.850290|3.451596|0.214284|0.145076|0.197269|0.189608|0.303384|0.500000|
|4.555259|5.557435|8.357988|17.713561|8.956927|5.624893|4.138612|3.290055|2.690413|2.316027|3.981847|3.652285|0.114287|0.103725|0.137940|0.123672|0.193852|0.201773|0.500000|
|4.522410|5.553096|5.628888|8.939653|17.723473|8.353674|6.616028|4.808990|3.754539|3.066370|6.294275|5.314335|0.103314|0.113191|0.135841|0.123769|0.133857|0.126866|0.206501|0.500000|
|5.518135|8.830297|6.586509|6.599916|8.986358|17.507087|9.079222|7.484567|4.765080|3.941634|5.641961|4.235636|0.124234|0.144514|0.136038|0.229570|0.173348|0.134830|0.136889|0.193487|0.500000|
|4.506876|5.385149|3.951333|3.839877|4.779442|7.201547|9.207182|17.676775|8.810579|7.164391|5.628243|4.203751|0.104298|0.139180|0.110491|0.157501|0.104303|0.092803|0.088512|0.122195|0.232837|0.500000|
|3.799328|3.686616|2.932164|3.018386|3.678697|4.471724|6.933888|8.759450|17.717101|9.160161|7.255408|6.150334|0.088591|0.124099|0.103841|0.097282|0.073877|0.074196|0.073421|0.102613|0.115078|0.170971|0.500000|
|3.063241|3.252497|2.630831|2.582375|3.016050|3.778393|4.711274|7.026608|9.061329|17.694040|3.884315|3.283117|0.075526|0.096462|0.078269|0.094814|0.070541|0.065680|0.063145|0.081704|0.112068|0.214463|0.173465|0.500000|
|2.799677|2.811827|2.322676|2.324157|2.699249|3.217749|4.150840|5.545670|9.086044|17.725600|3.857636|3.452738|0.069241|0.089019|0.074037|0.078951|0.061131|0.059297|0.057775|0.074794|0.090021|0.141819|0.218583|0.289218|0.500000|
|4.136567|3.650979|3.217803|3.597622|4.218640|4.148130|5.162365|4.202467|4.160174|3.269342|8.481981|18.025218|0.096235|0.120049|0.136773|0.086970|0.076451|0.085697|0.091552|0.123005|0.095901|0.095067|0.139572|0.079238|0.085606|0.500000|
462.139835
-2358.181576
860.029539
-67.288429
-1103.300631
640.852600
-462.448031
2.000667
400FFFFFFFFFFFF8
4192A8D007FFFFFF
412BC5ACB29ACA6A
4076C00000000001
C000000000000000
40BA480000000000