Version2.5 2022-04-05T23:28:46Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 11-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(C)C1C=C2CC(C)=CC2=C1 RHF 6-31G(d) (6D,7F) CC(C)C1C=C2CC(C)=CC2=C1 C1[X(C12H16)] 78 C1 212 CC(C)C1C=C2CC(C)=CC2=C1 CC1=CC2=CC(C=C2C1)C(C)C CC(C)C1C=C2CC(=CC2=C1)C InChIKey=AXBKGMYFYHMVST-UHFFFAOYSA-N InChI=1S/C12H16/c1-8(2)10-6-11-4-9(3)5-12(11)7-10/h4,6-8,10H,5H2,1-3H3 InChI=1/C12H16/c1-8(2)10-6-11-4-9(3)5-12(11)7-10/h4,6-8,10H,5H2,1-3H3 CC(C)C1C=C2CC(C)=CC2=C1 C01[X(C12H16)] 78 C1 212 CC(C)C1C=C2CC(C)=CC2=C1 C[C@@H]1C[C@@H]2[C@H](C1)C[C@H](C2)C(C)C C[C@@H]1C[C@H]2C[C@@H](C[C@H]2C1)C(C)C InChIKey=OHDQEVUZGNCSKR-IWDIQUIJSA-N InChI=1S/C12H22/c1-8(2)10-6-11-4-9(3)5-12(11)7-10/h8-12H,4-7H2,1-3H3/t9-,10+,11+,12- InChI=1/C12H22/c1-8(2)10-6-11-4-9(3)5-12(11)7-10/h8-12H,4-7H2,1-3H3/t9-,10+,11+,12- 4.634564886659D+02 -2.421439015082D+03 671.0817732413 -463.6887622 1-A 2766.6193 44 168 212 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|17.517215|8.759643|6.813042|6.807821|5.567632|4.054101|3.127680|2.717972|2.245990|2.907961|3.738898|4.491365|0.301784|0.301343|0.500000| |8.902960|17.514379|8.906032|8.901741|6.834898|5.505463|4.006931|3.595096|2.842113|4.038780|5.504130|6.825771|0.211601|0.213668|0.173357|0.500000| |6.814021|8.760558|17.516967|6.811554|4.491741|3.737612|2.886693|2.732726|2.254822|3.142441|4.054342|5.572031|0.171234|0.138802|0.199822|0.173390|0.500000| |5.498315|8.720144|17.577252|6.735755|4.491810|4.023937|3.107067|3.062213|2.499006|3.674358|4.753299|6.852939|0.143311|0.122395|0.138813|0.213823|0.301320|0.500000| |7.046292|8.785473|17.542019|5.453642|4.019793|3.422665|2.721434|2.577830|2.157561|2.915804|3.640228|4.668006|0.216304|0.143295|0.171174|0.211674|0.301763|0.302536|0.500000| |6.887153|8.878033|6.877806|17.429448|8.889130|6.324609|4.266620|3.769367|2.916826|4.306638|6.325763|8.878014|0.141192|0.167026|0.205847|0.174769|0.205490|0.166801|0.141081|0.500000| |6.466120|6.352122|4.287130|8.286112|17.747411|8.850803|6.033628|4.308475|3.310138|4.240193|5.714076|5.580437|0.134579|0.226588|0.164359|0.163385|0.112655|0.106820|0.103252|0.197947|0.500000| |3.100995|3.399575|2.783227|4.364616|6.130592|8.756485|17.514286|8.766883|6.503764|6.108055|6.003620|4.451410|0.074385|0.093999|0.082237|0.095254|0.074070|0.076866|0.068601|0.110478|0.156889|0.500000| |3.271460|3.635587|2.904641|4.355440|6.116646|8.753572|17.513323|8.765605|6.508092|6.103560|5.999467|4.444349|0.079789|0.101035|0.082783|0.108807|0.074472|0.080576|0.072775|0.103169|0.156158|0.302898|0.500000| |2.308930|2.596602|2.275069|2.992655|3.488603|4.543524|6.537273|8.896608|17.518896|5.884766|4.394847|3.377680|0.058579|0.067546|0.059975|0.076923|0.059158|0.065697|0.057879|0.074528|0.088131|0.160415|0.189355|0.500000| 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