Version2.5 2022-04-05T22:17:40Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 10-Feb-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CCCC12CC(C(=C)C1)C2(C)C RHF 6-31G(d) (6D,7F) CCCC12CC(C(=C)C1)C2(C)C C1[X(C12H20)] 90 C1 220 CCCC12CC(C(=C)C1)C2(C)C CCCC12CC(=C)C(C1)C2(C)C CCCC12CC(C(=C)C1)C2(C)C InChIKey=AJKFXLUKSLDSOM-UHFFFAOYSA-N InChI=1S/C12H20/c1-5-6-12-7-9(2)10(8-12)11(12,3)4/h10H,2,5-8H2,1,3-4H3 InChI=1/C12H20/c1-5-6-12-7-9(2)10(8-12)11(12,3)4/h10H,2,5-8H2,1,3-4H3 CCCC12CC(C(=C)C1)C2(C)C C01[X(C12H20)] 90 C1 220 CCCC12CC(C(=C)C1)C2(C)C CCC[C@]12C[C@@H]([C@H](C1)C2(C)C)C CCC[C@]12C[C@H](C)[C@H](C1)C2(C)C InChIKey=GXPQACXNMFDACU-NHCYSSNCSA-N InChI=1S/C12H22/c1-5-6-12-7-9(2)10(8-12)11(12,3)4/h9-10H,5-8H2,1-4H3/t9-,10-,12-/m0/s1 InChI=1/C12H22/c1-5-6-12-7-9(2)10(8-12)11(12,3)4/h9-10H,5-8H2,1-4H3/t9-,10-,12-/m0/s1 4.658590634268D+02 -2.592944466263D+03 754.5076217374 -466.0052152 1-A 2369.0527 46 174 220 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164.15650 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 88 89 90 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 70.8925 80.9263 110.9432 150.4091 183.1380 210.4167 236.8530 252.5666 265.8189 293.3460 327.4581 362.7517 403.7701 440.8527 489.3408 525.3631 551.1930 629.8140 636.3326 689.7187 767.3540 797.2225 800.6480 870.8896 916.7559 929.8314 947.0264 975.9831 1003.7888 1016.7837 1025.7240 1033.6629 1041.5080 1077.5202 1092.2866 1115.7312 1125.0747 1153.4997 1182.1226 1219.3941 1253.7212 1263.6247 1286.1818 1315.1833 1327.8836 1340.8426 1360.3459 1368.3131 1405.6880 1414.4026 1422.7071 1449.3158 1462.0165 1477.9066 1553.4280 1560.8692 1566.7172 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0.0622 0.0403 0.0744 0.0526 0.1232 0.1737 0.1886 0.2371 0.2605 0.3408 0.4234 0.4172 0.7693 0.6154 0.7893 0.7617 0.5524 0.4382 1.0543 0.9137 1.2321 0.9326 1.0994 1.1736 0.9979 0.9167 0.9969 0.9733 1.1678 0.9778 1.8457 1.0787 1.1376 1.1321 1.6298 1.7738 1.6640 1.9814 1.8106 1.7445 2.0115 1.7502 1.9348 2.7380 1.8190 2.6023 1.9463 1.4620 2.6627 2.2055 1.8407 1.9697 1.7959 1.7579 1.6824 1.6633 1.6829 1.6832 1.6601 1.7174 1.7317 1.7628 1.7326 1.8505 13.1433 6.3287 6.2697 6.2867 6.3859 6.4412 6.5193 6.5846 6.7197 6.6255 6.8352 6.8814 6.9095 6.9151 6.9398 6.9263 7.0339 7.0772 6.8957 7.1494 7.5741 0.0033 0.0275 0.0134 0.0170 0.0118 0.0046 0.0303 0.0559 0.0228 0.0578 0.0453 0.0749 0.3593 0.2477 0.8332 0.3626 0.4350 1.8959 1.6094 1.1603 0.1488 0.4957 1.2045 1.7368 0.5390 2.0329 1.1244 1.4048 1.3299 7.2215 28.5460 12.8424 0.4775 1.1164 0.5152 0.1264 0.4684 0.7742 1.2519 1.7772 4.6003 7.2350 1.5153 1.7060 3.0034 1.3119 3.9857 1.2193 2.1181 0.9988 2.0763 4.6577 0.3467 0.6578 0.6885 3.9513 0.9727 3.5383 0.1537 1.0948 0.1422 0.2650 0.9829 5.0113 5.2637 0.6172 2.0100 5.1209 2.1575 31.7514 15.7553 62.6268 20.9864 7.4372 41.0380 47.4327 10.0927 27.4692 28.5965 5.2323 73.9814 84.9580 62.8964 49.5864 46.5153 34.6262 30.0280 18.1444 52.2828 20.8906 0.0641 0.2084 1.4105 4.9903 1.3156 0.2639 0.4791 1.1218 0.4805 1.4643 2.4018 0.9550 2.5502 0.9120 2.7192 6.6078 2.2616 4.6569 6.0407 10.7903 7.6666 7.1284 2.0282 8.6010 7.2946 2.4699 2.0262 12.5332 3.7198 4.3131 2.3758 6.9410 3.9439 9.5499 2.4587 12.0320 8.4766 3.3110 9.7831 6.0360 3.8131 5.8623 2.7735 4.1631 1.3573 6.1622 1.5498 4.2506 1.3914 3.8058 4.6847 2.7798 17.7782 3.4146 0.9437 1.8477 2.1341 2.5969 33.7524 11.2371 20.7766 18.7673 8.0765 19.5233 2.7300 21.5025 2.3874 2.7076 8.2332 58.5525 35.2239 40.0748 20.2436 111.8762 101.0709 152.4366 54.3353 39.5608 112.1873 16.6722 114.8970 79.2113 45.5452 65.8599 104.1577 23.1562 39.0706 116.7370 96.7177 86.7980 0.7495 0.7467 0.7472 0.7493 0.7401 0.7490 0.5788 0.5920 0.5029 0.2313 0.1602 0.5785 0.3791 0.3746 0.7341 0.1948 0.7366 0.7497 0.3106 0.2129 0.3977 0.4550 0.4569 0.2648 0.4199 0.6399 0.2430 0.2944 0.4507 0.5052 0.3219 0.5388 0.6308 0.7368 0.7131 0.5167 0.7500 0.5697 0.7494 0.2451 0.5495 0.5187 0.3650 0.6364 0.7240 0.7273 0.7186 0.7101 0.5106 0.6562 0.7233 0.4949 0.7499 0.6115 0.6422 0.7405 0.7481 0.4421 0.4435 0.6559 0.7445 0.7478 0.7061 0.7500 0.6987 0.7289 0.7316 0.6718 0.7387 0.2903 0.2220 0.0497 0.0576 0.0678 0.2653 0.1630 0.1409 0.2839 0.1851 0.5631 0.7500 0.6631 0.6478 0.6695 0.2572 0.7050 0.5473 0.1125 0.4181 0.7477 0.8568 0.8550 0.8553 0.8567 0.8506 0.8565 0.7332 0.7437 0.6692 0.3756 0.2761 0.7330 0.5498 0.5451 0.8467 0.3261 0.8484 0.8569 0.4739 0.3510 0.5690 0.6254 0.6272 0.4187 0.5914 0.7804 0.3910 0.4548 0.6213 0.6713 0.4871 0.7003 0.7736 0.8485 0.8325 0.6814 0.8571 0.7258 0.8567 0.3938 0.7092 0.6831 0.5348 0.7778 0.8399 0.8421 0.8363 0.8304 0.6761 0.7924 0.8394 0.6621 0.8571 0.7589 0.7821 0.8509 0.8559 0.6131 0.6144 0.7922 0.8536 0.8557 0.8277 0.8571 0.8226 0.8432 0.8450 0.8037 0.8497 0.4499 0.3634 0.0948 0.1089 0.1270 0.4194 0.2803 0.2470 0.4422 0.3123 0.7205 0.8571 0.7974 0.7863 0.8020 0.4092 0.8270 0.7075 0.2022 0.5897 0.8556 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 32 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 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1280.60475 2734.93041 3264.75146 0.99994 -0.01041 -0.00278 0.01040 0.99993 -0.00472 0.00283 0.00470 0.99998 1 0.06764 0.03167 0.02653 1.40929 0.65989 0.55280 102.00 116.43 159.62 216.41 263.49 302.74 340.78 363.39 382.45 422.06 471.14 521.92 580.94 634.29 704.05 755.88 793.04 906.16 915.54 992.35 1104.05 1147.03 1151.95 1253.02 1319.01 1337.82 1362.56 1404.22 1444.23 1462.93 1475.79 1487.21 1498.50 1550.31 1571.56 1605.29 1618.73 1659.63 1700.81 1754.44 1803.83 1818.07 1850.53 1892.26 1910.53 1929.17 1957.23 1968.70 2022.47 2035.01 2046.96 2085.24 2103.52 2126.38 2235.04 2245.74 2254.16 2268.99 2287.32 2348.09 2350.58 2351.15 2359.31 2365.65 2372.34 2378.42 2381.44 2398.67 2427.21 2741.89 4571.16 4597.93 4600.09 4603.57 4614.52 4618.07 4641.86 4652.97 4665.34 4668.07 4684.50 4691.21 4692.38 4697.42 4721.81 4740.06 4765.28 4776.04 4792.37 4881.50 0.313270 0.325358 0.326302 0.275716 -465.691945 -465.679857 -465.678913 -465.729499 1.696663D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: CCCC12CC(C(=C)C1)C2(C)C RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 38.131114 24.740825 17.405758 25.417268 6 6 6 |36.858105| |12.461955|36.858105| |7.485202|12.432536|36.858105| |4.859424|7.412814|12.542914|36.858105| |4.036716|5.735907|7.058395|12.263036|36.858105| |3.231236|4.243781|5.394080|9.261946|12.276705|36.858105| |3.182329|4.228592|5.033735|8.176882|8.151097|12.629507|36.858105| |2.664313|3.366475|3.770880|5.242199|5.423300|7.456517|14.470775|36.858105| |4.103098|5.931386|7.245142|12.315399|8.061264|8.103172|12.460953|7.407575|36.858105| |3.638147|4.713673|7.059192|12.097762|8.869442|12.177864|7.982814|5.338784|7.849492|36.858105| |3.160020|3.845384|5.359997|7.109483|5.316941|7.162145|6.571034|5.065219|6.482821|12.433953|36.858105| |3.443739|4.138154|5.940415|7.265365|6.697817|7.320439|4.995376|3.841497|4.933266|12.411667|7.729034|36.858105| |17.547494|8.770863|5.457602|4.025907|3.545758|2.868583|2.874007|2.468892|3.607318|3.098502|2.728456|2.927433|0.500000| |17.535494|8.770640|6.781973|4.517136|3.911012|3.125962|2.959030|2.482388|3.647382|3.556247|3.050297|3.563859|0.301670|0.500000| |17.534390|8.772331|6.789559|4.488304|3.586016|3.026421|3.033808|2.568784|3.929958|3.499914|3.188846|3.293492|0.301687|0.301710|0.500000| |8.864817|17.517516|8.844076|6.843722|6.385963|4.344023|4.195912|3.361568|5.460591|4.483906|3.526239|4.035220|0.212639|0.210927|0.172982|0.500000| |8.879568|17.534978|8.822200|6.721478|5.201642|4.081787|4.407637|3.579511|6.547531|4.362044|3.734737|3.649330|0.213414|0.173143|0.210859|0.303954|0.500000| |6.848024|8.856619|17.483681|8.914654|5.321583|4.656330|4.586768|3.563691|6.595403|6.355014|5.649324|5.341038|0.140245|0.167877|0.203370|0.173646|0.212605|0.500000| |6.978920|8.888987|17.514988|8.917256|6.441108|4.953121|4.274784|3.303437|5.390644|6.599465|4.933007|6.732068|0.141709|0.207487|0.172245|0.210754|0.173833|0.303946|0.500000| |3.966332|5.283134|6.400573|8.537861|17.650815|8.554709|5.702692|4.244881|5.649971|7.443264|4.656894|7.251472|0.096656|0.112241|0.096455|0.169126|0.125929|0.134211|0.186501|0.500000| |3.930571|5.602064|5.862680|8.408131|17.563484|8.439694|7.457405|5.437545|7.409734|6.061043|4.260804|4.850667|0.099801|0.103477|0.095447|0.186109|0.148701|0.126897|0.144931|0.300293|0.500000| |2.768447|3.467539|4.202078|6.133983|8.209152|17.598603|8.551167|6.692498|5.644085|8.188164|5.890692|6.455273|0.069453|0.075596|0.072305|0.100013|0.092643|0.103616|0.112330|0.196804|0.182620|0.500000| |2.367942|2.912218|3.248646|4.351718|4.767348|6.688668|9.106090|17.698435|5.384014|4.717792|4.504525|3.625295|0.061328|0.062318|0.063318|0.081930|0.084129|0.085182|0.081862|0.109377|0.131962|0.194745|0.500000| |2.581453|3.214302|3.473467|4.523895|4.439337|5.410601|9.099064|17.691410|6.657739|4.369284|4.353776|3.266818|0.067301|0.065909|0.069891|0.087962|0.097979|0.093406|0.083635|0.099326|0.127587|0.135202|0.288736|0.500000| 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