| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc4cc3cc(c2ccc(C[N+](C)(C)Cc1ccccc1)cc2)c(=O)oc3cc4OC |
| Molar mass | 430.20183 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.11955 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.538016 |
| InChI | InChI=1/C27H28NO4/c1-28(2,17-19-8-6-5-7-9-19)18-20-10-12-21(13-11-20)23-14-22-15-25(30-3)26(31-4)16-24(22)32-27(23)29/h5-16H,17-18H2,1-4H3 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1391.896092 |
| Input SMILES | COc1cc2cc(c3ccc(cc3)C[N+](Cc3ccccc3)(C)C)c(=O)oc2cc1OC |
| Number of orbitals | 536 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C27H28NO4/c1-28(2,17-19-8-6-5-7-9-19)18-20-10-12-21(13-11-20)23-14-22-15-25(30-3)26(31-4)16-24(22)32-27(23)29/h5-16H,17-18H2,1-4H3 |
| Total Energy | -1391.869247 |
| Entropy | 2.937246D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1391.868303 |
| Standard InChI Key | InChIKey=HVKWCPGHBDKPSQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]2OC(=O)C(=C[C]2[CH][C]1OC)[C]3[CH][CH][C]([CH][CH]3)C[N](C)(C)C[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CO[C]1[CH][C]2[CH]=C([C]3[CH][CH][C]([CH][CH]3)C[N](C[C]3[CH][CH][CH][CH][CH]3)(C)C)C(=O)O[C]2[CH][C]1OC |
| Gibbs energy | -1391.955877 |
| Thermal correction to Energy | 0.564861 |
| Thermal correction to Enthalpy | 0.565805 |
| Thermal correction to Gibbs energy | 0.478231 |
