| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]12C[C@@H]([C@@H]3[C@H]([C@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)[O-])O)CCC4=CC(=O)C=C[C@]34C)O |
| Molar mass | 459.20189 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.6937 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.574384 |
| InChI | InChI=1/C25H31O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3/t16-,17+,18-,22-,23-,24-,25-/m0/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1563.078267 |
| Input SMILES | [O-]C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O)[C@@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C25H31O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3/t16-,17+,18-,22-,23-,24-,25-/m0/s1 |
| Total Energy | -1563.048808 |
| Entropy | 3.161798D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1563.047864 |
| Standard InChI Key | InChIKey=FRHSZPLEQIVTTB-ODCPPJKJSA-N |
| Final Isomeric SMILES | C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC([O])=O |
| SMILES | O=C(CC[C]([O])=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O)[C@@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C |
| Gibbs energy | -1563.142133 |
| Thermal correction to Energy | 0.603843 |
| Thermal correction to Enthalpy | 0.604787 |
| Thermal correction to Gibbs energy | 0.510518 |
