| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCC[C@@]2([C@@H]1CC[C@@]3([C@@H]2[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(\CCC=C(C)C)/C(=O)[O-])OC(=O)C)C)O)C)C |
| Molar mass | 499.34235 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.93673 |
| Number of basis functions | 634 |
| Zero Point Vibrational Energy | 0.792067 |
| InChI | InChI=1/C31H47O5/c1-18(2)10-8-12-21(28(34)35)26-23-16-24(33)27-29(5)14-9-11-19(3)22(29)13-15-30(27,6)31(23,7)17-25(26)36-20(4)32/h10,19,22-25,27,33H,8-9,11-17H2,1-7H3/b26-21+/t19-,22+,23-,24+,25-,27+,29+,30+,31-/m0/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1574.787661 |
| Input SMILES | CC(=O)O[C@H]1C[C@]2([C@H](/C/1=C(\C(=O)[O-])/CCC=C(C)C)C[C@H]([C@H]1[C@@]2(C)CC[C@H]2[C@@]1(C)CCC[C@@H]2C)O)C |
| Number of orbitals | 634 |
| Number of virtual orbitals | 497 |
| Standard InChI | InChI=1S/C31H47O5/c1-18(2)10-8-12-21(28(34)35)26-23-16-24(33)27-29(5)14-9-11-19(3)22(29)13-15-30(27,6)31(23,7)17-25(26)36-20(4)32/h10,19,22-25,27,33H,8-9,11-17H2,1-7H3/b26-21+/t19-,22+,23-,24+,25-,27+,29+,30+,31-/m0/s1 |
| Total Energy | -1574.753033 |
| Entropy | 3.414825D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1574.752089 |
| Standard InChI Key | InChIKey=OTKHJIMPEKSDLI-MMEWIWGHSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@]2(C)[C@@H]1CC[C@]3(C)[C@@H]2[C@H](O)C[C@H]4C(/[C@H](C[C@]34C)OC(C)=O)=C(CCC=C(C)C)\[C]([O])[O] |
| SMILES | CC(=O)O[C@H]1C[C@]2([C@H](/C/1=C(\[C]([O])[O])/CCC=C(C)C)C[C@H]([C@H]1[C@@]2(C)CC[C@H]2[C@@]1(C)CCC[C@@H]2C)O)C |
| Gibbs energy | -1574.853902 |
| Thermal correction to Energy | 0.826694 |
| Thermal correction to Enthalpy | 0.827639 |
| Thermal correction to Gibbs energy | 0.725826 |
