| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)c1ccccc1Oc2c(cccn2)CCl |
| Molar mass | 275.10769 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.56692 |
| Number of basis functions | 325 |
| Zero Point Vibrational Energy | 0.328582 |
| InChI | InChI=1/C16H18ClNO/c1-3-12(2)14-8-4-5-9-15(14)19-16-13(11-17)7-6-10-18-16/h4-10,12H,3,11H2,1-2H3/t12-/m0/s1 |
| Number of occupied orbitals | 73 |
| Energy at 0K | -1204.846808 |
| Input SMILES | CC[C@@H](c1ccccc1Oc1ncccc1CCl)C |
| Number of orbitals | 325 |
| Number of virtual orbitals | 252 |
| Standard InChI | InChI=1S/C16H18ClNO/c1-3-12(2)14-8-4-5-9-15(14)19-16-13(11-17)7-6-10-18-16/h4-10,12H,3,11H2,1-2H3/t12-/m0/s1 |
| Total Energy | -1204.829721 |
| Entropy | 2.215797D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1204.828776 |
| Standard InChI Key | InChIKey=UGQNDJPAJUFQKD-LBPRGKRZSA-N |
| Final Isomeric SMILES | CC[C@H](C)[C]1[CH][CH][CH][CH][C]1O[C]2[N][CH][CH][CH][C]2CCl |
| SMILES | CC[C@@H]([C]1[CH][CH][CH][CH][C]1O[C]1[N][CH][CH][CH][C]1CCl)C |
| Gibbs energy | -1204.89484 |
| Thermal correction to Energy | 0.345669 |
| Thermal correction to Enthalpy | 0.346614 |
| Thermal correction to Gibbs energy | 0.28055 |
