Version2.5 2022-09-29T13:49:58Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 07-Sep-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1=CC2CCCC(=C)C2NC1 RHF 6-31G(d) (6D,7F) CC1=CC2CCCC(=C)C2NC1 C1[X(C11H17N)] 81 C1 214 CC1=CC2CCCC(=C)C2NC1 CC1=CC2C(NC1)C(=C)CCC2 CC1=CC2CCCC(=C)C2NC1 InChIKey=PCZPQQHAIJIYTO-UHFFFAOYSA-N InChI=1S/C11H17N/c1-8-6-10-5-3-4-9(2)11(10)12-7-8/h6,10-12H,2-5,7H2,1H3 InChI=1/C11H17N/c1-8-6-10-5-3-4-9(2)11(10)12-7-8/h6,10-12H,2-5,7H2,1H3 CC1=CC2CCCC(=C)C2NC1 C01[X(C11H17N1)] 81 C1 214 CC1=CC2CCCC(=C)C2NC1 C[C@H]1CN[C@H]2[C@H](C1)CCC[C@H]2C C[C@H]1CN[C@@H]2[C@H](C)CCC[C@H]2C1 InChIKey=ZRDPEYSASRHRLY-CHWFTXMASA-N InChI=1S/C11H21N/c1-8-6-10-5-3-4-9(2)11(10)12-7-8/h8-12H,3-7H2,1-2H3/t8-,9-,10+,11-/m1/s1 InChI=1/C11H21N/c1-8-6-10-5-3-4-9(2)11(10)12-7-8/h8-12H,3-7H2,1-2H3/t8-,9-,10+,11-/m1/s1 4.805729757451D+02 -2.577858164218D+03 728.8496771605 -480.8646265 1-A 2268.0433 45 169 214 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29-Sep-2022 GDB_13 Smiles: CC1=CC2CCCC(=C)C2NC1 RHF 6-31G(d) (6D,10F) C1 163.136100 |X|Y|Z| 24.682246 39.019953 11.673500 22.402208 10 6 7 9 1 |36.858105| |12.648708|36.858105| |7.654431|14.419667|36.858105| |4.888621|7.652961|12.637308|36.858105| |3.851330|5.148517|7.503873|12.420759|36.858105| |3.017155|3.850626|4.901568|7.533257|12.429871|36.858105| |2.899276|3.725083|4.361963|6.454039|7.485468|12.386555|36.858105| |3.297048|4.451888|4.996936|7.680319|6.514222|7.589084|12.593983|36.858105| |2.909183|3.755074|3.993529|5.424742|4.608382|5.358794|7.643053|14.428834|36.858105| |4.444424|6.802942|7.652479|12.406291|7.580111|6.461773|7.590672|12.600343|7.589784|36.858105| |4.987217|7.733064|6.872828|7.855170|5.044384|4.421063|4.990363|7.658360|6.632480|13.163786|53.358707| |7.463571|12.608615|7.715197|6.504582|4.452713|3.667760|3.876952|5.045361|4.416044|7.901391|17.853972|36.858105| 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|3.713184|4.677501|6.864664|8.816787|17.525771|8.825225|5.472603|4.882871|3.791295|5.506261|5.667607|3.864217|0.091845|0.089897|0.107592|0.205735|0.213320|0.303360|0.500000| |2.688485|3.286290|4.061409|5.488076|8.806746|17.534230|8.807741|5.525100|4.265707|4.866916|4.873227|3.107301|0.070188|0.067274|0.074583|0.108667|0.141288|0.214882|0.210771|0.500000| |2.853973|3.593489|4.533780|6.767254|8.859900|17.518933|8.861270|6.791167|5.372373|5.613932|5.673770|3.427987|0.072365|0.072884|0.078224|0.117810|0.204998|0.173621|0.216429|0.303044|0.500000| |2.874719|3.629926|4.137024|5.630235|6.704982|8.843627|17.487697|8.915006|5.988454|6.856302|6.308621|3.791438|0.077469|0.071618|0.075889|0.101177|0.133798|0.194691|0.138111|0.216222|0.174083|0.500000| |2.504957|3.108086|3.538409|4.857884|5.472081|8.788669|17.565152|8.874003|7.288945|5.523300|5.607551|3.263030|0.066270|0.064357|0.066499|0.088162|0.131381|0.137627|0.123103|0.210250|0.216336|0.302776|0.500000| |2.505273|3.113300|3.326076|4.353948|4.007354|4.942174|6.990089|9.111581|17.699781|5.459444|6.567404|3.535232|0.065909|0.066626|0.064597|0.080434|0.127304|0.099829|0.094459|0.114691|0.141785|0.153373|0.221236|0.500000| |3.012737|3.866772|3.924106|4.985463|4.003664|4.307049|5.470176|9.067330|17.735777|6.864129|10.126935|4.788523|0.078367|0.081431|0.075116|0.090800|0.147627|0.099869|0.094416|0.097934|0.121634|0.128734|0.143554|0.289373|0.500000| |4.418403|6.421882|6.873295|8.940112|7.147334|5.946334|7.134449|9.032046|5.921287|17.357891|12.324984|7.282530|0.118762|0.105078|0.109164|0.144347|0.175592|0.213734|0.144085|0.133310|0.134734|0.212948|0.144047|0.128902|0.148050|0.500000| |4.180753|5.744818|5.095273|5.764654|4.212957|3.936639|4.710755|7.233318|7.049247|9.420708|25.909006|9.447242|0.110909|0.110722|0.097391|0.109852|0.148644|0.111833|0.097820|0.090907|0.103188|0.124422|0.112135|0.142185|0.237183|0.214921|0.500000| 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