| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)OC[C@@H](CNc2ccc(cc2)C(C)C)O |
| Molar mass | 313.20418 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.5476 |
| Number of basis functions | 399 |
| Zero Point Vibrational Energy | 0.46417 |
| InChI | InChI=1/C20H27NO2/c1-14(2)17-6-8-18(9-7-17)21-12-19(22)13-23-20-10-5-15(3)11-16(20)4/h5-11,14,19,21-22H,12-13H2,1-4H3/t19-/m1/s1 |
| Number of occupied orbitals | 85 |
| Energy at 0K | -976.786914 |
| Input SMILES | O[C@@H](COc1ccc(cc1C)C)CNc1ccc(cc1)C(C)C |
| Number of orbitals | 399 |
| Number of virtual orbitals | 314 |
| Standard InChI | InChI=1S/C20H27NO2/c1-14(2)17-6-8-18(9-7-17)21-12-19(22)13-23-20-10-5-15(3)11-16(20)4/h5-11,14,19,21-22H,12-13H2,1-4H3/t19-/m1/s1 |
| Total Energy | -976.763936 |
| Entropy | 2.677880D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -976.762992 |
| Standard InChI Key | InChIKey=YJCHYHNKICADST-LJQANCHMSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](OC[C@H](O)CN[C]2[CH][CH][C]([CH][CH]2)C(C)C)[C](C)[CH]1 |
| SMILES | O[C@@H](CO[C]1[CH][CH][C]([CH][C]1C)C)CN[C]1[CH][CH][C]([CH][CH]1)C(C)C |
| Gibbs energy | -976.842833 |
| Thermal correction to Energy | 0.487148 |
| Thermal correction to Enthalpy | 0.488092 |
| Thermal correction to Gibbs energy | 0.408252 |
