| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C(=O)Oc2ccc(cc2)c3ccc(cc3)OC(=O)c4ccccc4F)F |
| Molar mass | 430.10167 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.70841 |
| Number of basis functions | 512 |
| Zero Point Vibrational Energy | 0.381936 |
| InChI | InChI=1/C26H16F2O4/c27-23-7-3-1-5-21(23)25(29)31-19-13-9-17(10-14-19)18-11-15-20(16-12-18)32-26(30)22-6-2-4-8-24(22)28/h1-16H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1491.875116 |
| Input SMILES | O=C(c1ccccc1F)Oc1ccc(cc1)c1ccc(cc1)OC(=O)c1ccccc1F |
| Number of orbitals | 512 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C26H16F2O4/c27-23-7-3-1-5-21(23)25(29)31-19-13-9-17(10-14-19)18-11-15-20(16-12-18)32-26(30)22-6-2-4-8-24(22)28/h1-16H |
| Total Energy | -1491.850745 |
| Entropy | 3.012712D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1491.849801 |
| Standard InChI Key | InChIKey=JUQVHBOHLQXLKD-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1C(=O)O[C]2[CH][CH][C]([CH][CH]2)[C]3[CH][CH][C]([CH][CH]3)OC(=O)[C]4[CH][CH][CH][CH][C]4F |
| SMILES | O=C([C]1[CH][CH][CH][CH][C]1F)O[C]1[CH][CH][C]([CH][CH]1)[C]1[CH][CH][C]([CH][CH]1)OC(=O)[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1491.939625 |
| Thermal correction to Energy | 0.406306 |
| Thermal correction to Enthalpy | 0.407251 |
| Thermal correction to Gibbs energy | 0.317427 |
