| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1[C@H](C(=C(C1=O)[O-])C(=O)c2ccc(c(c2)C)OC)c3ccc(c(c3)OC)OCC |
| Molar mass | 452.20731 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17045 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.556463 |
| InChI | InChI=1/C26H30NO6/c1-6-8-13-27-23(17-9-12-20(33-7-2)21(15-17)32-5)22(25(29)26(27)30)24(28)18-10-11-19(31-4)16(3)14-18/h9-12,14-15,23H,6-8,13H2,1-5H3/t23-/m0/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1505.11634 |
| Input SMILES | CCCCN1[C@@H](c2ccc(c(c2)OC)OCC)C(=C(C1=O)[O-])C(=O)c1ccc(c(c1)C)OC |
| Number of orbitals | 555 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C26H30NO6/c1-6-8-13-27-23(17-9-12-20(33-7-2)21(15-17)32-5)22(25(29)26(27)30)24(28)18-10-11-19(31-4)16(3)14-18/h9-12,14-15,23H,6-8,13H2,1-5H3/t23-/m0/s1 |
| Total Energy | -1505.084468 |
| Entropy | 3.376757D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1505.083524 |
| Standard InChI Key | InChIKey=SLVPOYUHJIXISW-QHCPKHFHSA-N |
| Final Isomeric SMILES | CCCCN1[C@@H]([C]2[CH][CH][C](OCC)[C]([CH]2)OC)[C](C(=O)[C]3[CH][CH][C](OC)[C](C)[CH]3)C(=O)C1=O |
| SMILES | CCCCN1[C@@H]([C]2[CH][CH][C]([C]([CH]2)OC)OCC)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]([C]([CH]1)C)OC |
| Gibbs energy | -1505.184202 |
| Thermal correction to Energy | 0.588335 |
| Thermal correction to Enthalpy | 0.589279 |
| Thermal correction to Gibbs energy | 0.488601 |
