| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1[C@H](c2ccc3c(c2)OCCO3)O)F |
| Molar mass | 260.08487 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.8023 |
| Number of basis functions | 311 |
| Zero Point Vibrational Energy | 0.270784 |
| InChI | InChI=1/C15H13FO3/c16-12-4-1-10(2-5-12)15(17)11-3-6-13-14(9-11)19-8-7-18-13/h1-6,9,15,17H,7-8H2/t15-/m1/s1 |
| Number of occupied orbitals | 68 |
| Energy at 0K | -899.320785 |
| Input SMILES | Fc1ccc(cc1)[C@H](c1ccc2c(c1)OCCO2)O |
| Number of orbitals | 311 |
| Number of virtual orbitals | 243 |
| Standard InChI | InChI=1S/C15H13FO3/c16-12-4-1-10(2-5-12)15(17)11-3-6-13-14(9-11)19-8-7-18-13/h1-6,9,15,17H,7-8H2/t15-/m1/s1 |
| Total Energy | -899.306391 |
| Entropy | 1.978333D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -899.305446 |
| Standard InChI Key | InChIKey=VZTKOHXBXPHBKR-OAHLLOKOSA-N |
| Final Isomeric SMILES | O[C@H]([C]1[CH][CH][C](F)[CH][CH]1)[C]2[CH][CH][C]3OCCO[C]3[CH]2 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C@H]([C]1[CH][CH][C]2[C]([CH]1)OCCO2)O |
| Gibbs energy | -899.36443 |
| Thermal correction to Energy | 0.285179 |
| Thermal correction to Enthalpy | 0.286123 |
| Thermal correction to Gibbs energy | 0.22714 |
