Version2.5 2022-09-29T17:27:29Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 08-Sep-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CC2(C1)CCC(C)=CC2N RHF 6-31G(d) (6D,7F) CC1CC2(C1)CCC(C)=CC2N C1[X(C11H19N)] 87 C1 218 CC1CC2(C1)CCC(C)=CC2N CC1CC2(C1)CCC(=CC2N)C CC1CC2(CCC(=CC2N)C)C1 InChIKey=WSDGSXCNQUJILY-UHFFFAOYSA-N InChI=1S/C11H19N/c1-8-3-4-11(10(12)5-8)6-9(2)7-11/h5,9-10H,3-4,6-7,12H2,1-2H3 InChI=1/C11H19N/c1-8-3-4-11(10(12)5-8)6-9(2)7-11/h5,9-10H,3-4,6-7,12H2,1-2H3 CC1CC2(C1)CCC(C)=CC2N C01[X(C11H19N1)] 87 C1 218 CC1CC2(C1)CCC(C)=CC2N C[C@H]1CC[C@]2([C@@H](C1)N)C[C@H](C2)C C[C@H]1CC[C@@]2(C[C@@H](C)C2)[C@H](N)C1 InChIKey=OIBAXKRTOHNHPG-UKKRHICBSA-N InChI=1S/C11H21N/c1-8-3-4-11(10(12)5-8)6-9(2)7-11/h8-10H,3-7,12H2,1-2H3/t8-,9-,10+,11+/m0/s1 InChI=1/C11H21N/c1-8-3-4-11(10(12)5-8)6-9(2)7-11/h8-10H,3-7,12H2,1-2H3/t8-,9-,10+,11+/m0/s1 4.817654960032D+02 -2.625004424814D+03 751.0182662058 -482.0208982 1-A 2398.6167 46 172 218 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|3.347126|4.192034|4.844499|7.567390|5.735467|6.705299|7.683359|14.389915|7.673218|36.858105| |4.187065|5.470258|7.298332|12.428164|7.267950|7.608104|6.382992|7.570236|4.869646|12.581210|36.858105| |3.598776|4.449069|6.408995|7.718621|4.967668|6.084701|4.941455|5.529102|4.017973|7.665916|12.986379|53.358707| |17.528781|8.801708|6.405298|4.564331|5.361299|3.706129|3.011130|2.746961|2.281456|2.932188|3.631516|4.499052|0.500000| |17.526232|8.794359|5.359648|4.560861|6.406266|3.706277|3.188636|2.920672|2.447528|3.066520|3.629040|4.207092|0.301369|0.500000| |17.529742|8.805654|6.648440|5.197326|6.643079|3.821655|3.204349|3.077022|2.525043|3.433723|4.373141|5.118145|0.301470|0.301332|0.500000| |8.905292|17.538752|8.749257|7.014946|8.762777|6.147438|4.554637|3.713224|2.942807|3.729172|4.540252|5.240820|0.212671|0.212598|0.173490|0.500000| |5.764868|8.419446|17.558559|8.443300|6.181596|6.999953|4.502997|3.878836|2.976805|4.177348|5.783556|7.906542|0.158823|0.125125|0.143596|0.214388|0.500000| |6.934066|8.670567|17.566770|8.703318|6.983974|5.521394|4.052331|3.881766|2.978186|4.586003|7.130997|9.249633|0.174971|0.140218|0.204789|0.173574|0.301398|0.500000| |6.954093|8.681762|6.979595|8.640705|17.536823|5.516768|4.923876|4.923612|3.744656|5.654060|7.068828|6.516260|0.140475|0.175630|0.205110|0.173925|0.139889|0.182041|0.500000| |5.779534|8.438498|6.182315|8.380388|17.563268|6.998746|6.571968|5.500676|4.160943|5.296272|5.743772|5.615110|0.125423|0.159305|0.143715|0.215436|0.137132|0.139967|0.301220|0.500000| |4.331568|6.578086|6.995402|8.796242|6.921383|17.534098|8.840667|5.513478|4.051626|4.917595|5.512510|6.389482|0.109599|0.109247|0.105714|0.209188|0.197555|0.140537|0.139333|0.193510|0.500000| |3.619357|5.019662|6.612318|8.872347|5.461749|17.510194|8.841302|6.476543|4.499218|6.082484|6.969559|9.193885|0.093415|0.089128|0.094464|0.138796|0.195126|0.145507|0.123047|0.139828|0.304627|0.500000| |3.478477|4.627161|4.464814|6.453955|6.300992|8.798456|17.495908|8.963372|6.645706|6.128039|5.269992|5.513701|0.084629|0.093940|0.089995|0.131636|0.112987|0.103693|0.142073|0.220643|0.220915|0.174296|0.500000| |2.911129|3.768126|4.038272|5.505179|4.542805|8.829487|17.505090|8.924516|7.036236|5.861801|4.940444|5.800561|0.073795|0.076669|0.076305|0.107616|0.109579|0.095514|0.106958|0.136484|0.205983|0.221759|0.305512|0.500000| |2.321083|2.781865|2.967296|3.859849|3.393769|4.554399|6.699910|8.857519|17.516525|5.969360|4.203707|5.063598|0.058836|0.061939|0.063538|0.075670|0.078384|0.075985|0.088782|0.099447|0.107387|0.122989|0.160456|0.206536|0.500000| |2.391211|2.801566|2.965278|3.882474|3.533265|4.059775|5.454909|8.826026|17.577214|7.266484|4.606136|5.294197|0.059735|0.063923|0.067175|0.073653|0.075712|0.078351|0.097810|0.101614|0.094838|0.106506|0.138511|0.141788|0.300824|0.500000| |2.514372|2.996755|3.022406|3.994289|3.848395|4.453036|6.782176|8.865080|17.513613|5.945992|4.190637|4.661986|0.062389|0.068574|0.068776|0.081135|0.077320|0.077077|0.102407|0.119284|0.107997|0.110182|0.196457|0.177909|0.302913|0.301024|0.500000| |2.963148|3.514251|3.975514|5.474651|4.572162|4.865679|5.506521|9.174868|7.113235|17.639453|8.610097|8.879330|0.072867|0.076252|0.086232|0.087089|0.096907|0.109551|0.132868|0.118687|0.106826|0.128361|0.131439|0.128061|0.154688|0.224444|0.153141|0.500000| |4.455675|5.388709|6.658463|8.946169|7.098943|5.571456|4.924327|5.814929|4.190779|8.968109|17.537815|12.680963|0.105122|0.106861|0.137700|0.119185|0.141697|0.204218|0.227193|0.151351|0.124268|0.140837|0.122676|0.109758|0.099751|0.115121|0.103956|0.215964|0.500000| |3.193879|3.741361|4.969492|5.717023|4.180796|4.697071|4.155363|4.900799|3.808879|6.905662|9.332307|25.864261|0.081947|0.077501|0.094767|0.090573|0.126072|0.152565|0.117505|0.099033|0.105327|0.141086|0.097531|0.102097|0.097951|0.107077|0.089887|0.188278|0.233499|0.500000| |3.210553|4.001373|5.551629|6.787441|4.420075|6.459267|5.311231|5.804151|4.247138|7.259565|9.322391|25.874945|0.083175|0.078014|0.090557|0.100774|0.151096|0.151339|0.114205|0.106883|0.135988|0.224994|0.115797|0.133075|0.113593|0.111754|0.098396|0.168969|0.183405|0.330169|0.500000| 481.764774 -2625.002851 980.867005 -70.668149 -1233.039222 751.018320 -482.020902 2.000532 BD11FFFFFFFFFFFE 417961FA7FFFFFFB 4111A85537A6F4DB 40EEC70000000000 404A000000000000 415C9A1BFFFFFFFD