| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)[C@H](c2ccc(c(c2)Cl)OC)O)F |
| Molar mass | 280.06664 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.81346 |
| Number of basis functions | 317 |
| Zero Point Vibrational Energy | 0.276314 |
| InChI | InChI=1/C15H14ClFO2/c1-9-3-5-13(17)11(7-9)15(18)10-4-6-14(19-2)12(16)8-10/h3-8,15,18H,1-2H3/t15-/m0/s1 |
| Number of occupied orbitals | 73 |
| Energy at 0K | -1284.522971 |
| Input SMILES | COc1ccc(cc1Cl)[C@@H](c1cc(C)ccc1F)O |
| Number of orbitals | 317 |
| Number of virtual orbitals | 244 |
| Standard InChI | InChI=1S/C15H14ClFO2/c1-9-3-5-13(17)11(7-9)15(18)10-4-6-14(19-2)12(16)8-10/h3-8,15,18H,1-2H3/t15-/m0/s1 |
| Total Energy | -1284.506047 |
| Entropy | 2.192353D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1284.505102 |
| Standard InChI Key | InChIKey=ISLSCCULZHTYIH-HNNXBMFYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1Cl)[C@H](O)[C]2[CH][C](C)[CH][CH][C]2F |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1Cl)[C@@H]([C]1[CH][C]([CH][CH][C]1F)C)O |
| Gibbs energy | -1284.570467 |
| Thermal correction to Energy | 0.293239 |
| Thermal correction to Enthalpy | 0.294183 |
| Thermal correction to Gibbs energy | 0.228818 |
