| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1[C@@H](CNc2ccc(c(c2)Cl)Cl)O)F |
| Molar mass | 299.028 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.18107 |
| Number of basis functions | 317 |
| Zero Point Vibrational Energy | 0.250466 |
| InChI | InChI=1/C14H12Cl2FNO/c15-12-6-5-11(7-13(12)16)18-8-14(19)9-1-3-10(17)4-2-9/h1-7,14,18-19H,8H2/t14-/m1/s1 |
| Number of occupied orbitals | 77 |
| Energy at 0K | -1684.585597 |
| Input SMILES | Fc1ccc(cc1)[C@@H](CNc1ccc(c(c1)Cl)Cl)O |
| Number of orbitals | 317 |
| Number of virtual orbitals | 240 |
| Standard InChI | InChI=1S/C14H12Cl2FNO/c15-12-6-5-11(7-13(12)16)18-8-14(19)9-1-3-10(17)4-2-9/h1-7,14,18-19H,8H2/t14-/m1/s1 |
| Total Energy | -1684.569252 |
| Entropy | 2.164615D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1684.568307 |
| Standard InChI Key | InChIKey=SXVVDCLTYIMACE-CQSZACIVSA-N |
| Final Isomeric SMILES | O[C@H](CN[C]1[CH][CH][C](Cl)[C](Cl)[CH]1)[C]2[CH][CH][C](F)[CH][CH]2 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C@@H](CN[C]1[CH][CH][C]([C]([CH]1)Cl)Cl)O |
| Gibbs energy | -1684.632845 |
| Thermal correction to Energy | 0.266811 |
| Thermal correction to Enthalpy | 0.267756 |
| Thermal correction to Gibbs energy | 0.203218 |
