| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]12CC[C@@H]([C@@]1([C@H](CC3=C2CC[C@H]4[C@]3(C[C@@H]([C@@H](C4(C)C)O)O)C)O)C)[C@@H](CC[C@@H](C(C)(C)O)O)CO |
| Molar mass | 508.37639 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.72803 |
| Number of basis functions | 644 |
| Zero Point Vibrational Energy | 0.8537 |
| InChI | InChI=1/C30H52O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h17-18,21-25,31-36H,8-16H2,1-7H3/t17-,18+,21-,22+,23-,24-,25-,28-,29+,30+/m0/s1 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -1614.551556 |
| Input SMILES | OC[C@@H]([C@H]1CC[C@]2([C@@]1(C)[C@@H](O)CC1=C2CC[C@H]2[C@@]1(C)C[C@H](O)[C@@H](C2(C)C)O)C)CC[C@@H](C(O)(C)C)O |
| Number of orbitals | 644 |
| Number of virtual orbitals | 504 |
| Standard InChI | InChI=1S/C30H52O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h17-18,21-25,31-36H,8-16H2,1-7H3/t17-,18+,21-,22+,23-,24-,25-,28-,29+,30+/m0/s1 |
| Total Energy | -1614.514814 |
| Entropy | 3.499178D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1614.51387 |
| Standard InChI Key | InChIKey=YRXIDKUVBPMNRA-ZJKGSIEFSA-N |
| Final Isomeric SMILES | CC(C)(O)[C@@H](O)CC[C@@H](CO)[C@H]1CC[C@]2(C)C3=C(C[C@H](O)[C@@]12C)[C@]4(C)C[C@H](O)[C@H](O)C(C)(C)[C@H]4CC3 |
| SMILES | OC[C@@H]([C@H]1CC[C@]2([C@@]1(C)[C@@H](O)CC1=C2CC[C@H]2[C@@]1(C)C[C@H](O)[C@@H](C2(C)C)O)C)CC[C@@H](C(O)(C)C)O |
| Gibbs energy | -1614.618198 |
| Thermal correction to Energy | 0.890442 |
| Thermal correction to Enthalpy | 0.891387 |
| Thermal correction to Gibbs energy | 0.787058 |
