| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc3c(c2)C[C@H](O3)C)c4ccc(c(c4)OC)OCC(C)C |
| Molar mass | 492.23861 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.08527 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.624993 |
| InChI | InChI=1/C29H34NO6/c1-6-7-12-30-26(19-8-11-23(24(15-19)34-5)35-16-17(2)3)25(28(32)29(30)33)27(31)20-9-10-22-21(14-20)13-18(4)36-22/h8-11,14-15,17-18,26H,6-7,12-13,16H2,1-5H3/t18-,26-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1620.999345 |
| Input SMILES | CCCCN1[C@H](c2ccc(c(c2)OC)OCC(C)C)C(=C(C1=O)[O-])C(=O)c1ccc2c(c1)C[C@H](O2)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C29H34NO6/c1-6-7-12-30-26(19-8-11-23(24(15-19)34-5)35-16-17(2)3)25(28(32)29(30)33)27(31)20-9-10-22-21(14-20)13-18(4)36-22/h8-11,14-15,17-18,26H,6-7,12-13,16H2,1-5H3/t18-,26-/m1/s1 |
| Total Energy | -1620.965426 |
| Entropy | 3.545900D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1620.964482 |
| Standard InChI Key | InChIKey=PIXHXXBVYPCZHK-WXTAPIANSA-N |
| Final Isomeric SMILES | CCCCN1[C@H]([C]2[CH][CH][C](OCC(C)C)[C]([CH]2)OC)[C](C(=O)[C]3[CH][CH][C]4O[C@H](C)C[C]4[CH]3)C(=O)C1=O |
| SMILES | CCCCN1[C@H]([C]2[CH][CH][C]([C]([CH]2)OC)OCC(C)C)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]2[C]([CH]1)C[C@H](O2)C |
| Gibbs energy | -1621.070203 |
| Thermal correction to Energy | 0.658912 |
| Thermal correction to Enthalpy | 0.659856 |
| Thermal correction to Gibbs energy | 0.554135 |
