| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)/C=C\2/C(=O)c3ccc(cc3O2)OC(c4ccc(cc4)F)c5ccc(cc5)F)C(=O)[O-] |
| Molar mass | 483.10441 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.48037 |
| Number of basis functions | 574 |
| Zero Point Vibrational Energy | 0.417103 |
| InChI | InChI=1/C29H17F2O5/c30-20-9-5-17(6-10-20)28(18-7-11-21(31)12-8-18)35-22-13-14-24-25(16-22)36-26(27(24)32)15-19-3-1-2-4-23(19)29(33)34/h1-16,28H/b26-15- |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1680.882144 |
| Input SMILES | Fc1ccc(cc1)C(c1ccc(cc1)F)Oc1ccc2c(c1)O/C(=C\c1ccccc1C(=O)[O-])/C2=O |
| Number of orbitals | 574 |
| Number of virtual orbitals | 449 |
| Standard InChI | InChI=1S/C29H17F2O5/c30-20-9-5-17(6-10-20)28(18-7-11-21(31)12-8-18)35-22-13-14-24-25(16-22)36-26(27(24)32)15-19-3-1-2-4-23(19)29(33)34/h1-16,28H/b26-15- |
| Total Energy | -1680.855204 |
| Entropy | 3.101895D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1680.85426 |
| Standard InChI Key | InChIKey=HJIBPKZGAIPMRM-YSMPRRRNSA-N |
| Final Isomeric SMILES | [O]C(=O)[C]1[CH][CH][CH][CH][C]1\C=C2/O[C]3[CH][C]([CH][CH][C]3C2=O)OC([C]4[CH][CH][C](F)[CH][CH]4)[C]5[CH][CH][C](F)[CH][CH]5 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C@H]([C]1[CH][CH][C]([CH][CH]1)F)O[C]1[CH][CH][C]2[C]([CH]1)O/C(=C\[C]1[CH][CH][CH][CH][C]1[C]([O])=O)/C2=O |
| Gibbs energy | -1680.946743 |
| Thermal correction to Energy | 0.444043 |
| Thermal correction to Enthalpy | 0.444987 |
| Thermal correction to Gibbs energy | 0.352503 |
