| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2[C@H](OC(=O)[C@@]2([C@@]3([C@@H]1C(CCC3)(C)C)C)O)O |
| Molar mass | 402.20424 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15249 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.537156 |
| InChI | InChI=1/C23H30O6/c1-5-6-7-8-9-11-17(24)28-16-14-15-19(25)29-20(26)23(15,27)22(4)13-10-12-21(2,3)18(16)22/h5-9,11,14,16,18-19,25,27H,10,12-13H2,1-4H3/b6-5+,8-7+,11-9+/t16-,18+,19+,22+,23+/m1/s1 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1337.037971 |
| Input SMILES | C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2[C@@H](O)OC(=O)[C@@]2([C@@]2([C@@H]1C(C)(C)CCC2)C)O |
| Number of orbitals | 495 |
| Number of virtual orbitals | 387 |
| Standard InChI | InChI=1S/C23H30O6/c1-5-6-7-8-9-11-17(24)28-16-14-15-19(25)29-20(26)23(15,27)22(4)13-10-12-21(2,3)18(16)22/h5-9,11,14,16,18-19,25,27H,10,12-13H2,1-4H3/b6-5+,8-7+,11-9+/t16-,18+,19+,22+,23+/m1/s1 |
| Total Energy | -1337.010772 |
| Entropy | 2.889150D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1337.009828 |
| Standard InChI Key | InChIKey=SZNYTCZAXYAIIP-OPUOCCPKSA-N |
| Final Isomeric SMILES | C\C=C\C=C\C=C\C(=O)O[C@@H]1C=C2[C@@H](O)OC(=O)[C@]2(O)[C@@]3(C)CCCC(C)(C)[C@H]13 |
| SMILES | C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2[C@@H](O)OC(=O)[C@@]2([C@@]2([C@@H]1C(C)(C)CCC2)C)O |
| Gibbs energy | -1337.095968 |
| Thermal correction to Energy | 0.564354 |
| Thermal correction to Enthalpy | 0.565299 |
| Thermal correction to Gibbs energy | 0.479159 |
