| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2C[C@H](CC[C@]2(CC[C@@H](O1)OC(=O)C(=C)[C@@H]3CC[C@@]4(CCC[C@@]([C@@H]4C3)(C)O)C)C)C(=C)C(=O)[O-] |
| Molar mass | 499.30596 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.06949 |
| Number of basis functions | 626 |
| Zero Point Vibrational Energy | 0.741747 |
| InChI | InChI=1/C30H43O6/c1-18(26(31)32)21-8-13-28(4)15-10-25(35-20(3)23(28)16-21)36-27(33)19(2)22-9-14-29(5)11-7-12-30(6,34)24(29)17-22/h21-22,24-25,34H,1-2,7-17H2,3-6H3/t21-,22+,24+,25-,28-,29-,30+/m0/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1609.519611 |
| Input SMILES | O=C(C(=C)[C@@H]1CC[C@]2([C@@H](C1)[C@](C)(O)CCC2)C)O[C@H]1CC[C@]2(C(=C(O1)C)C[C@H](CC2)C(=C)C(=O)[O-])C |
| Number of orbitals | 626 |
| Number of virtual orbitals | 490 |
| Standard InChI | InChI=1S/C30H43O6/c1-18(26(31)32)21-8-13-28(4)15-10-25(35-20(3)23(28)16-21)36-27(33)19(2)22-9-14-29(5)11-7-12-30(6,34)24(29)17-22/h21-22,24-25,34H,1-2,7-17H2,3-6H3/t21-,22+,24+,25-,28-,29-,30+/m0/s1 |
| Total Energy | -1609.48665 |
| Entropy | 3.347711D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1609.485706 |
| Standard InChI Key | InChIKey=UPMBBDKDBNLZRG-DIVGOHDBSA-N |
| Final Isomeric SMILES | CC1=C2C[C@H](CC[C@@]2(C)CC[C@@H](O1)OC(=O)C(=C)[C@@H]3CC[C@]4(C)CCC[C@@](C)(O)[C@@H]4C3)C(=C)C([O])=O |
| SMILES | O=C(C(=C)[C@@H]1CC[C@]2([C@@H](C1)[C@](C)(O)CCC2)C)O[C@H]1CC[C@]2(C(=C(O1)C)C[C@H](CC2)C(=C)[C]([O])=O)C |
| Gibbs energy | -1609.585518 |
| Thermal correction to Energy | 0.774708 |
| Thermal correction to Enthalpy | 0.775653 |
| Thermal correction to Gibbs energy | 0.675841 |
