Version2.5 2022-10-01T08:30:41Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 13-Sep-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CC2C(C)=CC(=C)CC12N RHF 6-31G(d) (6D,7F) CC1CC2C(C)=CC(=C)CC12N C1[X(C11H17N)] 81 C1 214 CC1CC2C(C)=CC(=C)CC12N C=C1C=C(C)C2C(C1)(N)C(C2)C CC1CC2C(=CC(=C)CC12N)C InChIKey=PSANQALUKYNLIZ-UHFFFAOYSA-N InChI=1S/C11H17N/c1-7-4-8(2)10-5-9(3)11(10,12)6-7/h4,9-10H,1,5-6,12H2,2-3H3 InChI=1/C11H17N/c1-7-4-8(2)10-5-9(3)11(10,12)6-7/h4,9-10H,1,5-6,12H2,2-3H3 CC1CC2C(C)=CC(=C)CC12N C01[X(C11H17N1)] 81 C1 214 CC1CC2C(C)=CC(=C)CC12N C[C@@H]1C[C@@H](C)[C@H]2[C@](C1)(N)[C@H](C2)C C[C@@H]1C[C@@H](C)[C@@H]2C[C@H](C)[C@]2(N)C1 InChIKey=QFHRGNMYSIBDLQ-SAVGLBRCSA-N InChI=1S/C11H21N/c1-7-4-8(2)10-5-9(3)11(10,12)6-7/h7-10H,4-6,12H2,1-3H3/t7-,8-,9+,10+,11-/m1/s1 InChI=1/C11H21N/c1-7-4-8(2)10-5-9(3)11(10,12)6-7/h7-10H,4-6,12H2,1-3H3/t7-,8-,9+,10+,11-/m1/s1 4.805623110969D+02 -2.590304503267D+03 735.0202827926 -480.8422004 1-A 2075.7673 45 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Smiles: CC1CC2C(C)=CC(=C)CC12N RHF 6-31G(d) (6D,10F) C1 163.136100 |X|Y|Z| 27.306555 32.498324 16.552263 24.490355 8 6 8 |36.858105| |12.518196|36.858105| |7.161661|12.330836|36.858105| |5.358768|8.850917|12.276760|36.858105| |4.010103|5.413322|7.148127|12.673098|36.858105| |3.235468|4.136167|5.576039|7.441598|12.651992|36.858105| |3.715354|4.623261|5.323838|7.738850|14.350961|7.659088|36.858105| |4.166603|4.938768|4.948767|6.559902|7.727377|4.928687|12.921224|36.858105| |3.420087|3.788752|3.695344|4.536445|5.216907|3.863832|7.779029|14.391826|36.858105| |6.135075|7.327426|6.318779|7.549984|6.628844|4.368085|7.576798|12.615789|7.644278|36.858105| |7.057981|12.203248|8.793309|12.347723|7.290965|4.799444|6.530439|7.554649|5.198736|12.428083|36.858105| |5.239586|7.320463|5.546271|7.571529|5.542775|4.035815|5.297135|6.213377|4.893566|7.873919|13.172574|53.358707| |17.534839|8.828482|6.340748|4.546315|3.502102|2.975025|3.188807|3.424190|2.882129|4.606366|5.294629|5.738227|0.500000| 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