| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CCOc1ccc2c(c1)[C@@H]3C=CC[C@H]3[C@@H](N2)c4cccc(c4O)OC |
| Molar mass | 379.21474 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.08474 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.522828 |
| InChI | InChI=1/C24H29NO3/c1-15(2)12-13-28-16-10-11-21-20(14-16)17-6-4-7-18(17)23(25-21)19-8-5-9-22(27-3)24(19)26/h4-6,8-11,14-15,17-18,23,25-26H,7,12-13H2,1-3H3/t17-,18-,23-/m1/s1 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1204.193486 |
| Input SMILES | COc1cccc(c1O)[C@@H]1Nc2ccc(cc2[C@H]2[C@H]1CC=C2)OCCC(C)C |
| Number of orbitals | 478 |
| Number of virtual orbitals | 376 |
| Standard InChI | InChI=1S/C24H29NO3/c1-15(2)12-13-28-16-10-11-21-20(14-16)17-6-4-7-18(17)23(25-21)19-8-5-9-22(27-3)24(19)26/h4-6,8-11,14-15,17-18,23,25-26H,7,12-13H2,1-3H3/t17-,18-,23-/m1/s1 |
| Total Energy | -1204.168615 |
| Entropy | 2.788227D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1204.167671 |
| Standard InChI Key | InChIKey=LJEGUQYNFRGNTA-PMAPCBKXSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]([C]1O)[C@@H]2N[C]3[CH][CH][C]([CH][C]3[C@@H]4C=CC[C@@H]24)OCCC(C)C |
| SMILES | CO[C]1[CH][CH][CH][C]([C]1O)[C@@H]1N[C]2[CH][CH][C]([CH][C]2[C@H]2[C@H]1CC=C2)OCCC(C)C |
| Gibbs energy | -1204.250802 |
| Thermal correction to Energy | 0.547698 |
| Thermal correction to Enthalpy | 0.548642 |
| Thermal correction to Gibbs energy | 0.465511 |
