Version2.5
2022-04-05T08:28:43Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
08-Feb-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC=CC1=CC2C=CCCC2=C1
RHF
6-31G(d)
(6D,7F)
CC=CC1=CC2C=CCCC2=C1
C1[X(C12H14)]
72
C1
208
CC=CC1=CC2C=CCCC2=C1
CC=CC1=CC2C(=C1)CCC=C2
CC=CC1=CC2C=CCCC2=C1
InChIKey=VJXRRNICRFZRJF-UHFFFAOYSA-N
InChI=1S/C12H14/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h2-3,5-6,8-9,11H,4,7H2,1H3
InChI=1/C12H14/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h2-3,5-6,8-9,11H,4,7H2,1H3
CC=CC1=CC2C=CCCC2=C1
C01[X(C12H14)]
72
C1
208
CC=CC1=CC2C=CCCC2=C1
CCC[C@@H]1C[C@H]2[C@@H](C1)CCCC2
CCC[C@H]1C[C@H]2CCCC[C@H]2C1
InChIKey=ROGJZNBTUMKNHV-ZSBIGDGJSA-N
InChI=1S/C12H22/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h10-12H,2-9H2,1H3/t10-,11+,12-
InChI=1/C12H22/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h10-12H,2-9H2,1H3/t10-,11+,12-
4.622333647993D+02
-2.358251837246D+03
640.7485305741
-462.510295
1-A
2749.3608
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|
0.13014 0.18641 0.19595 0.24921 0.26126 0.26354 0.27929 0.28461 0.28974 0.30288 0.31609 0.31863 0.32728 0.33022 0.33375 0.34262 0.35231 0.38744 0.38848 0.40470 0.42957 0.43663 0.45187 0.48118 0.51240 0.53402 0.55131 0.60617 0.63109 0.64314 0.69850 0.72711 0.73017 0.74887 0.76899 0.77462 0.78408 0.78816 0.79375 0.81499 0.82765 0.83889 0.85433 0.85549 0.87435 0.89060 0.89919 0.91377 0.92945 0.93863 0.94566 0.95059 0.97928 1.00584 1.03134 1.04296 1.04830 1.07320 1.09840 1.10310 1.11660 1.12157 1.13849 1.14888 1.15237 1.16202 1.17254 1.17599 1.18428 1.19419 1.19667 1.20608 1.21516 1.22669 1.24215 1.24492 1.27880 1.30374 1.30837 1.34921 1.37127 1.40974 1.42592 1.46837 1.53686 1.55052 1.58631 1.60102 1.64936 1.68161 1.69246 1.70825 1.74187 1.74567 1.75565 1.79338 1.85637 1.90533 1.91576 1.94386 1.99507 2.03865 2.06542 2.09197 2.10316 2.11491 2.16342 2.17764 2.19578 2.22368 2.24150 2.25560 2.28672 2.30101 2.32710 2.35424 2.36746 2.38506 2.41831 2.42161 2.45466 2.46655 2.51164 2.52906 2.54809 2.59146 2.61442 2.64857 2.65968 2.66736 2.69630 2.71176 2.74508 2.75094 2.77299 2.82000 2.85891 2.88940 2.90818 2.92202 2.93624 2.99141 3.01396 3.05985 3.12816 3.16537 3.20144 3.23578 3.24877 3.36488 3.44903 3.55417 3.59415 4.52401 4.56222 4.58585 4.60863 4.65012 4.68923 4.72969 4.81691 4.89731 4.96934 5.07259 5.09537
11.18515
0.2670 -0.3321 0.0444
0.4284
|XX|YY|ZZ|XY|XZ|YZ|
-66.8143 -67.5286 -75.7102 -0.0337 -0.3717 -0.6838
|XX|YY|ZZ|XY|XZ|YZ|
3.2034 2.4891 -5.6925 -0.0337 -0.3717 -0.6838
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-8.7586 3.7079 0.3506 -2.6179 -5.9627 8.3989 6.0879 -1.0483 0.8105 0.5344
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2989.5588 -501.2873 -215.6225 -5.5075 17.2769 2.6686 -0.4017 -4.4509 -4.7229 -580.9973 -550.1731 -129.1571 8.7805 1.0647 4.1152
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|
57.1287 104.5934 121.1967 162.0274 171.6882 213.8207 283.1992 330.0359 361.8859 393.8200 429.0910 521.4855 529.1275 612.1146 668.5583 682.1476 741.6053 795.6330 830.7375 859.0537 918.3652 939.6788 955.0077 981.1571 984.0250 1000.9910 1038.7510 1065.6653 1106.2160 1113.0442 1133.3246 1143.7952 1154.2950 1180.6169 1199.2594 1255.5866 1275.1380 1287.7737 1318.4632 1354.8062 1378.0791 1404.7588 1441.1027 1458.6207 1462.1645 1482.8073 1506.8093 1523.6172 1547.5705 1566.8869 1624.4187 1627.3639 1636.6537 1641.4480 1783.3171 1850.8667 1876.8590 1907.6532 3139.5477 3191.1200 3191.5601 3195.5535 3224.1060 3236.5887 3254.0815 3272.1427 3326.2247 3327.2843 3340.6823 3353.8484 3387.5237 3392.6465
3.3723 1.7709 2.8026 2.3422 3.2152 1.2980 2.6433 2.7950 4.0487 2.9339 2.6071 3.6423 3.8087 5.3395 2.5641 3.4784 1.5023 2.6121 2.2404 1.4025 2.7472 1.9417 1.6549 2.6051 2.3853 2.2415 2.0420 2.2167 1.3465 1.0985 1.6748 1.6777 1.9548 1.5410 2.1021 1.9790 1.3689 1.0954 1.3553 1.2751 1.3295 1.6087 1.4473 1.3533 2.3475 1.6618 1.5772 2.2958 1.5589 1.2717 1.0457 1.0913 1.0552 1.1091 7.0173 7.2674 6.5724 5.8798 1.0811 1.0395 1.0602 1.0726 1.0964 1.1014 1.1000 1.1013 1.0917 1.0856 1.0889 1.0981 1.0953 1.0954
0.0065 0.0114 0.0243 0.0362 0.0558 0.0350 0.1249 0.1794 0.3124 0.2681 0.2828 0.5836 0.6283 1.1787 0.6752 0.9537 0.4868 0.9742 0.9110 0.6098 1.3651 1.0102 0.8893 1.4776 1.3608 1.3233 1.2981 1.4832 0.9708 0.8018 1.2674 1.2932 1.5346 1.2656 1.7813 1.8382 1.3114 1.0703 1.3881 1.3790 1.4876 1.8704 1.7709 1.6964 2.9570 2.1527 2.1099 3.1400 2.1997 1.8395 1.6257 1.7028 1.6653 1.7606 13.1486 14.6683 13.6408 12.6069 6.2787 6.2366 6.3627 6.4535 6.7146 6.7979 6.8629 6.9472 7.1163 7.0814 7.1602 7.2777 7.4055 7.4285
0.4728 0.3790 0.6682 0.3065 0.1081 0.4870 0.0439 0.1041 0.3013 0.7018 0.8951 0.3980 3.5371 1.0270 3.3944 0.5464 18.9914 1.4724 7.9977 7.9568 6.4136 3.5196 4.0685 3.0964 3.8977 37.7294 7.5762 2.3867 1.7009 39.0330 2.5815 4.2362 2.7946 1.7385 0.5135 1.9370 2.3503 1.5842 2.0922 7.5014 4.1101 7.7505 1.1419 3.3832 1.8488 6.3911 4.2894 3.7159 7.0312 6.1020 5.0911 1.5059 6.0427 1.4103 1.2434 6.5314 3.4505 3.4918 25.5615 72.7907 41.6569 25.9009 76.7392 39.2459 41.1709 22.7221 17.8559 12.2498 30.5458 55.3167 18.6010 11.5668
2.7729 2.4051 2.7294 0.6167 4.0218 1.6542 2.5963 0.8485 4.1923 2.0006 3.6556 3.5006 3.6245 2.6066 3.4389 2.4615 11.1122 3.0864 6.5795 5.3526 6.5959 23.6529 17.8562 1.5509 6.2779 7.4899 5.1294 2.5341 3.6486 0.8072 8.7364 9.0615 3.7071 3.1284 2.2290 11.8076 27.2346 14.8786 36.3622 13.1777 7.7990 14.4216 33.9157 46.3146 4.0169 15.6880 8.8760 6.4275 2.2155 30.1431 20.5352 23.1112 49.1215 12.2376 116.2180 57.8512 17.8017 524.1736 148.7128 194.2359 159.0225 143.3313 176.0339 154.7593 76.6025 80.9475 72.3319 93.8144 24.1549 184.8456 86.3194 66.6929
0.7364 0.7149 0.7272 0.7453 0.7182 0.7412 0.7293 0.7226 0.1996 0.4580 0.6490 0.4498 0.5604 0.5524 0.6403 0.4932 0.7129 0.0970 0.0570 0.4361 0.0543 0.7431 0.6049 0.5129 0.2691 0.6491 0.7121 0.5454 0.7215 0.6257 0.6421 0.3726 0.4694 0.7471 0.6076 0.3747 0.3855 0.4972 0.4758 0.7498 0.6088 0.7500 0.3632 0.3384 0.5337 0.4450 0.6948 0.6697 0.7242 0.5113 0.7497 0.7116 0.6028 0.6240 0.1807 0.1967 0.6624 0.3002 0.2955 0.1194 0.1133 0.1990 0.3872 0.7493 0.6003 0.7446 0.3130 0.6245 0.2994 0.1885 0.3785 0.2654
0.8482 0.8337 0.8420 0.8541 0.8360 0.8514 0.8434 0.8390 0.3328 0.6282 0.7871 0.6205 0.7183 0.7117 0.7807 0.6606 0.8324 0.1768 0.1079 0.6073 0.1030 0.8526 0.7538 0.6781 0.4241 0.7872 0.8318 0.7058 0.8382 0.7698 0.7821 0.5429 0.6389 0.8553 0.7559 0.5451 0.5565 0.6641 0.6448 0.8570 0.7568 0.8571 0.5329 0.5056 0.6959 0.6159 0.8199 0.8022 0.8400 0.6767 0.8570 0.8315 0.7522 0.7685 0.3061 0.3287 0.7969 0.4618 0.4561 0.2133 0.2035 0.3319 0.5582 0.8567 0.7502 0.8536 0.4768 0.7688 0.4609 0.3172 0.5492 0.4194
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
707.99895 3900.85717 4296.61039
1.00000 -0.00225 -0.00191 0.00225 0.99999 -0.00488 0.00192 0.00487 0.99999
1
0.12234 0.02220 0.02016
2.54907 0.46265 0.42004
82.20 150.49 174.38 233.12 247.02 307.64 407.46 474.85 520.67 566.62 617.37 750.30 761.30 880.70 961.91 981.46 1067.00 1144.74 1195.25 1235.99 1321.32 1351.99 1374.04 1411.67 1415.79 1440.20 1494.53 1533.25 1591.60 1601.42 1630.60 1645.67 1660.77 1698.64 1725.47 1806.51 1834.64 1852.82 1896.97 1949.26 1982.75 2021.13 2073.43 2098.63 2103.73 2133.43 2167.96 2192.15 2226.61 2254.40 2337.18 2341.41 2354.78 2361.68 2565.80 2662.98 2700.38 2744.69 4517.11 4591.31 4591.94 4597.69 4638.77 4656.73 4681.90 4707.88 4785.70 4787.22 4806.50 4825.44 4873.89 4881.26
0.241096
0.251421
0.252365
0.204746
-462.269199
-462.258874
-462.257930
-462.305549
1.597149D-04
MUNgauss
RevisionA2.1
retrievium
05-Apr-2022
GDB_13 Smiles: CC=CC1=CC2C=CCCC2=C1
RHF
6-31G(d)
(6D,10F)
C1
158.109551
|X|Y|Z|
19.739050 12.509705 46.938737
22.630887
9
|36.858105|
|12.686412|36.858105|
|7.605770|14.388300|36.858105|
|4.899791|7.656777|12.983464|36.858105|
|3.812662|5.131660|7.643053|14.273966|36.858105|
|3.063865|3.964586|5.068299|8.170885|12.632454|36.858105|
|2.602895|3.206936|3.912041|5.422521|7.376652|12.596342|36.858105|
|2.373739|2.883716|3.344790|4.406722|5.187635|7.655685|14.410345|36.858105|
|2.391860|2.931295|3.263281|4.259385|4.506042|6.339731|7.574489|12.598999|36.858105|
|2.651140|3.349239|3.709836|5.055650|5.070155|7.410625|6.552287|7.484396|12.349710|36.858105|
|3.230814|4.331261|5.141967|8.292694|8.115893|12.640967|7.699876|6.864986|7.726430|12.746478|36.858105|
|4.119384|6.099381|7.240097|12.829317|8.326660|8.209319|5.526764|4.938040|5.405400|7.399023|14.358566|36.858105|
|17.568331|8.858236|7.175580|4.621475|3.793593|2.981506|2.562080|2.305283|2.269533|2.474461|3.015004|3.710734|0.500000|
|17.521828|8.876391|5.925344|4.222733|3.376436|2.802689|2.376234|2.181885|2.220578|2.491296|2.977798|3.720154|0.300975|0.500000|
|17.521698|8.876271|5.925119|4.222066|3.366359|2.792193|2.441461|2.271163|2.307305|2.511182|2.980335|3.736464|0.300991|0.302827|0.500000|
|8.678048|17.673482|9.160758|6.976933|4.692166|3.912891|3.166991|2.928421|3.095886|3.633292|4.608383|6.782358|0.171501|0.207150|0.207029|0.500000|
|7.013350|9.190272|17.659634|8.825499|7.045605|4.574003|3.687692|3.104765|2.928192|3.216721|4.281253|5.372911|0.219314|0.152353|0.152310|0.174523|0.500000|
|3.639918|4.581580|6.707588|8.857558|17.729433|8.331738|6.261429|4.456597|3.752249|4.015657|5.623203|5.713387|0.105166|0.089571|0.089023|0.112084|0.201940|0.500000|
|2.814200|3.534120|4.384357|6.351190|8.969224|17.422487|8.949192|6.151958|5.302412|6.426848|8.894541|6.341304|0.076590|0.073202|0.070698|0.096868|0.112998|0.199335|0.500000|
|2.465207|2.955582|3.619160|4.708336|6.564302|8.560737|17.681337|9.158404|5.465316|4.788377|5.512629|4.433638|0.068741|0.062461|0.064253|0.079288|0.098971|0.177831|0.200933|0.500000|
|2.141224|2.533743|2.892971|3.615206|4.190326|5.502302|9.198713|17.672183|8.622474|5.429369|4.951596|3.899698|0.058234|0.054798|0.057473|0.070998|0.076180|0.105736|0.131963|0.222330|0.500000|
|2.115666|2.529520|2.762359|3.454340|3.646163|4.889201|5.794563|8.911794|17.523649|8.782467|5.613269|4.228707|0.055941|0.055215|0.056967|0.074215|0.069885|0.087580|0.123202|0.127341|0.214969|0.500000|
|2.461958|3.009429|3.284581|4.161036|4.191622|5.304685|6.109156|8.955997|17.507228|8.809119|6.619136|5.285348|0.064421|0.062934|0.067070|0.089161|0.081315|0.097775|0.121075|0.131313|0.202141|0.304247|0.500000|
|2.419039|2.986408|3.300354|4.354775|4.543840|6.681760|5.926478|6.472871|8.831735|17.515332|8.960806|5.784868|0.063312|0.064122|0.063208|0.088797|0.081315|0.103769|0.186593|0.125898|0.137868|0.221676|0.174681|0.500000|
|2.655776|3.334761|3.524686|4.545722|4.251312|5.447656|4.853494|5.505488|8.760617|17.563116|8.877987|6.849372|0.067683|0.069961|0.070715|0.104106|0.083839|0.095770|0.135305|0.105785|0.121764|0.203006|0.220999|0.302358|0.500000|
|4.300012|6.355311|6.400141|8.374752|5.757494|5.663462|4.334289|4.139134|4.792512|6.433587|8.901718|17.737018|0.103022|0.109471|0.111017|0.226573|0.131657|0.122498|0.132195|0.100005|0.094502|0.108442|0.137070|0.141586|0.192209|0.500000|
462.232822
-2358.249671
860.130016
-67.372040
-1103.258872
640.748577
-462.510296
2.000600
4038000000000004
4191CFEE2FFFFFFD
412A82DF88EE23B4
40CDA1FFFFFFFFFE
C018000000000000
415CB0EF7FFFFFFF