Version2.5 2022-04-06T06:34:21Z 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=CC12CCC(C=C1)C=C2C RHF 6-31G(d) (6D,7F) CC=CC12CCC(C=C1)C=C2C C1[X(C12H16)] 78 C1 212 CC=CC12CCC(C=C1)C=C2C CC=CC12CCC(C=C1)C=C2C CC=CC12CCC(C=C1)C=C2C InChIKey=JGBJUXOEPODESF-UHFFFAOYSA-N InChI=1S/C12H16/c1-3-6-12-7-4-11(5-8-12)9-10(12)2/h3-4,6-7,9,11H,5,8H2,1-2H3 InChI=1/C12H16/c1-3-6-12-7-4-11(5-8-12)9-10(12)2/h3-4,6-7,9,11H,5,8H2,1-2H3 CC=CC12CCC(C=C1)C=C2C C01[X(C12H16)] 78 C1 212 CC=CC12CCC(C=C1)C=C2C CCC[C@]12CC[C@H](CC1)C[C@@H]2C CCCC12CCC(CC1)C[C@@H]2C InChIKey=DPGTYBHNSOCJTH-SDDRHHMPSA-N InChI=1S/C12H22/c1-3-6-12-7-4-11(5-8-12)9-10(12)2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m0/s1 InChI=1/C12H22/c1-3-6-12-7-4-11(5-8-12)9-10(12)2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m0/s1 4.634367225328D+02 -2.488828451880D+03 704.7051341993 -463.6689207 1-A 2117.7453 44 168 212 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0.02956 1.66153 0.70156 0.61598 111.80 182.77 212.18 257.55 309.88 331.89 366.96 459.18 516.40 540.75 590.68 654.84 676.69 738.64 824.09 865.25 997.34 1066.11 1122.60 1138.58 1242.93 1280.35 1314.22 1331.43 1350.90 1436.87 1468.95 1514.36 1553.73 1557.75 1588.63 1605.87 1630.41 1637.76 1693.42 1704.06 1739.35 1763.88 1769.37 1830.41 1903.01 1916.46 1957.59 1996.08 2060.27 2085.86 2095.54 2106.94 2132.86 2142.25 2179.08 2254.72 2255.88 2338.87 2339.28 2354.75 2358.11 2361.42 2397.53 2635.37 2715.47 2746.91 4592.63 4600.79 4622.96 4647.99 4658.91 4672.12 4672.35 4697.25 4705.74 4707.52 4711.07 4751.44 4816.96 4832.82 4835.91 4871.57 0.265555 0.276146 0.277090 0.229833 -463.403366 -463.392775 -463.391831 -463.439087 1.584974D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC=CC12CCC(C=C1)C=C2C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 22.224922 16.825493 36.615580 23.923497 8 6 8 |36.858105| |12.670202|36.858105| |7.616196|14.433399|36.858105| 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