| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1Cl)C)Oc2coc3cc(ccc3c2=O)OC(=O)/C=C/c4ccc(c(c4)OC)OC |
| Molar mass | 506.11323 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.88881 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.486995 |
| InChI | InChI=1/C28H23ClO7/c1-16-11-20(12-17(2)27(16)29)35-25-15-34-23-14-19(7-8-21(23)28(25)31)36-26(30)10-6-18-5-9-22(32-3)24(13-18)33-4/h5-15H,1-4H3/b10-6+ |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2056.704041 |
| Input SMILES | COc1cc(/C=C/C(=O)Oc2ccc3c(c2)occ(c3=O)Oc2cc(C)c(c(c2)C)Cl)ccc1OC |
| Number of orbitals | 590 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C28H23ClO7/c1-16-11-20(12-17(2)27(16)29)35-25-15-34-23-14-19(7-8-21(23)28(25)31)36-26(30)10-6-18-5-9-22(32-3)24(13-18)33-4/h5-15H,1-4H3/b10-6+ |
| Total Energy | -2056.67278 |
| Entropy | 3.416837D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2056.671836 |
| Standard InChI Key | InChIKey=PPEQCFIMVHTIBJ-UXBLZVDNSA-N |
| Final Isomeric SMILES | COc1ccc(\C=C\C(=O)Oc2ccc3C(=O)C(=COc3c2)Oc4cc(C)c(Cl)c(C)c4)cc1OC |
| SMILES | COc1cc(/C=C/C(=O)Oc2ccc3c(c2)occ(c3=O)Oc2cc(C)c(c(c2)C)Cl)ccc1OC |
| Gibbs energy | -2056.773709 |
| Thermal correction to Energy | 0.518255 |
| Thermal correction to Enthalpy | 0.5192 |
| Thermal correction to Gibbs energy | 0.417326 |
