| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)Oc2ccc(cc2)CCN3C[C@H](CC3=O)C(=O)[O-])C(C)(C)C |
| Molar mass | 394.20183 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41671 |
| Number of basis functions | 491 |
| Zero Point Vibrational Energy | 0.510883 |
| InChI | InChI=1/C24H28NO4/c1-16-5-10-20(24(2,3)4)21(13-16)29-19-8-6-17(7-9-19)11-12-25-15-18(23(27)28)14-22(25)26/h5-10,13,18H,11-12,14-15H2,1-4H3/t18-/m0/s1 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1278.60306 |
| Input SMILES | [O-]C(=O)[C@H]1CC(=O)N(C1)CCc1ccc(cc1)Oc1cc(C)ccc1C(C)(C)C |
| Number of orbitals | 491 |
| Number of virtual orbitals | 385 |
| Standard InChI | InChI=1S/C24H28NO4/c1-16-5-10-20(24(2,3)4)21(13-16)29-19-8-6-17(7-9-19)11-12-25-15-18(23(27)28)14-22(25)26/h5-10,13,18H,11-12,14-15H2,1-4H3/t18-/m0/s1 |
| Total Energy | -1278.576359 |
| Entropy | 3.071709D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1278.575414 |
| Standard InChI Key | InChIKey=IKJABIFJMIUJBC-SFHVURJKSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C]([CH]1)O[C]2[CH][CH][C]([CH][CH]2)CCN3C[C@H](CC3=O)C([O])=O)C(C)(C)C |
| SMILES | O=C1C[C@@H](CN1CC[C]1[CH][CH][C]([CH][CH]1)O[C]1[CH][C]([CH][CH][C]1C(C)(C)C)C)[C]([O])=O |
| Gibbs energy | -1278.666997 |
| Thermal correction to Energy | 0.537585 |
| Thermal correction to Enthalpy | 0.538529 |
| Thermal correction to Gibbs energy | 0.446947 |
