| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccc(cc1O)O)Nc2ccc(c(c2)Cl)F |
| Molar mass | 281.06188 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.27168 |
| Number of basis functions | 315 |
| Zero Point Vibrational Energy | 0.264097 |
| InChI | InChI=1/C14H13ClFNO2/c1-8(11-4-3-10(18)7-14(11)19)17-9-2-5-13(16)12(15)6-9/h2-8,17-19H,1H3/t8-/m0/s1 |
| Number of occupied orbitals | 73 |
| Energy at 0K | -1300.528918 |
| Input SMILES | Oc1ccc(c(c1)O)[C@@H](Nc1ccc(c(c1)Cl)F)C |
| Number of orbitals | 315 |
| Number of virtual orbitals | 242 |
| Standard InChI | InChI=1S/C14H13ClFNO2/c1-8(11-4-3-10(18)7-14(11)19)17-9-2-5-13(16)12(15)6-9/h2-8,17-19H,1H3/t8-/m0/s1 |
| Total Energy | -1300.512539 |
| Entropy | 2.131913D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1300.511595 |
| Standard InChI Key | InChIKey=GXGVKWGLDPUFBR-QMMMGPOBSA-N |
| Final Isomeric SMILES | C[C@H](N[C]1[CH][CH][C](F)[C](Cl)[CH]1)[C]2[CH][CH][C](O)[CH][C]2O |
| SMILES | O[C]1[CH][CH][C]([C]([CH]1)O)[C@@H](N[C]1[CH][CH][C]([C]([CH]1)Cl)F)C |
| Gibbs energy | -1300.575158 |
| Thermal correction to Energy | 0.280476 |
| Thermal correction to Enthalpy | 0.28142 |
| Thermal correction to Gibbs energy | 0.217857 |
