| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@@H]([C@@H](O[C@@H]1O[C@@]2(CC[C@@H]([C@@]3([C@@H]2CC(=CC3)C(C)C)C)O)C)C)O)O |
| Molar mass | 466.29305 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.49047 |
| Number of basis functions | 579 |
| Zero Point Vibrational Energy | 0.7073 |
| InChI | InChI=1/C26H42O7/c1-8-15(4)23(30)32-22-21(29)20(28)16(5)31-24(22)33-26(7)12-10-19(27)25(6)11-9-17(14(2)3)13-18(25)26/h8-9,14,16,18-22,24,27-29H,10-13H2,1-7H3/b15-8-/t16-,18-,19-,20+,21-,22+,24+,25-,26+/m0/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1532.323347 |
| Input SMILES | C/C=C(\C(=O)O[C@H]1[C@H](O[C@H]([C@H]([C@@H]1O)O)C)O[C@]1(C)CC[C@@H]([C@@]2([C@@H]1CC(=CC2)C(C)C)C)O)/C |
| Number of orbitals | 579 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C26H42O7/c1-8-15(4)23(30)32-22-21(29)20(28)16(5)31-24(22)33-26(7)12-10-19(27)25(6)11-9-17(14(2)3)13-18(25)26/h8-9,14,16,18-22,24,27-29H,10-13H2,1-7H3/b15-8-/t16-,18-,19-,20+,21-,22+,24+,25-,26+/m0/s1 |
| Total Energy | -1532.28958 |
| Entropy | 3.375281D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1532.288636 |
| Standard InChI Key | InChIKey=FHKILVGZXHQHED-LCOQMGCCSA-N |
| Final Isomeric SMILES | C\C=C(C)/C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](C)O[C@@H]1O[C@]2(C)CC[C@H](O)[C@@]3(C)CC=C(C[C@H]23)C(C)C |
| SMILES | C/C=C(\C(=O)O[C@H]1[C@H](O[C@H]([C@H]([C@@H]1O)O)C)O[C@]1(C)CC[C@@H]([C@@]2([C@@H]1CC(=CC2)C(C)C)C)O)/C |
| Gibbs energy | -1532.38927 |
| Thermal correction to Energy | 0.741066 |
| Thermal correction to Enthalpy | 0.74201 |
| Thermal correction to Gibbs energy | 0.641377 |
