| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(c(c2)C)OC(C)C)c3ccc(cc3)C(C)C |
| Molar mass | 448.24878 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.18242 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.605834 |
| InChI | InChI=1/C28H34NO4/c1-7-8-15-29-25(21-11-9-20(10-12-21)17(2)3)24(27(31)28(29)32)26(30)22-13-14-23(19(6)16-22)33-18(4)5/h9-14,16-18,25H,7-8,15H2,1-6H3/t25-/m1/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1433.454319 |
| Input SMILES | CCCCN1C(=O)C(=C([C@H]1c1ccc(cc1)C(C)C)C(=O)c1ccc(c(c1)C)OC(C)C)[O-] |
| Number of orbitals | 563 |
| Number of virtual orbitals | 442 |
| Standard InChI | InChI=1S/C28H34NO4/c1-7-8-15-29-25(21-11-9-20(10-12-21)17(2)3)24(27(31)28(29)32)26(30)22-13-14-23(19(6)16-22)33-18(4)5/h9-14,16-18,25H,7-8,15H2,1-6H3/t25-/m1/s1 |
| Total Energy | -1433.422117 |
| Entropy | 3.392521D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1433.421173 |
| Standard InChI Key | InChIKey=XRBXDOFJXGPUMN-RUZDIDTESA-N |
| Final Isomeric SMILES | CCCCN1[C@H]([C]2[CH][CH][C]([CH][CH]2)C(C)C)[C](C(=O)[C]3[CH][CH][C](OC(C)C)[C](C)[CH]3)C(=O)C1=O |
| SMILES | CCCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([C]([CH]2)C)OC(C)C)[C@H]1[C]1[CH][CH][C]([CH][CH]1)C(C)C)=O |
| Gibbs energy | -1433.522321 |
| Thermal correction to Energy | 0.638035 |
| Thermal correction to Enthalpy | 0.63898 |
| Thermal correction to Gibbs energy | 0.537831 |
