| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cccc(c1OCc2ccc(cc2)Cl)C[NH2+]C(C)(C)CC(C)(C)C |
| Molar mass | 404.23563 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.66978 |
| Number of basis functions | 494 |
| Zero Point Vibrational Energy | 0.593599 |
| InChI | InChI=1/C24H35ClNO2/c1-7-27-21-10-8-9-19(15-26-24(5,6)17-23(2,3)4)22(21)28-16-18-11-13-20(25)14-12-18/h8-14H,7,15-17,26H2,1-6H3 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1592.077889 |
| Input SMILES | CCOc1cccc(c1OCc1ccc(cc1)Cl)C[NH2+]C(CC(C)(C)C)(C)C |
| Number of orbitals | 494 |
| Number of virtual orbitals | 385 |
| Standard InChI | InChI=1S/C24H35ClNO2/c1-7-27-21-10-8-9-19(15-26-24(5,6)17-23(2,3)4)22(21)28-16-18-11-13-20(25)14-12-18/h8-14H,7,15-17,26H2,1-6H3 |
| Total Energy | -1592.049858 |
| Entropy | 3.036492D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1592.048914 |
| Standard InChI Key | InChIKey=WPUGUQAGCJLLTQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][C](C[NH2]C(C)(C)CC(C)(C)C)[C]1OC[C]2[CH][CH][C](Cl)[CH][CH]2 |
| SMILES | CCO[C]1[CH][CH][CH][C]([C]1OC[C]1[CH][CH][C]([CH][CH]1)Cl)C[NH2]C(CC(C)(C)C)(C)C |
| Gibbs energy | -1592.139447 |
| Thermal correction to Energy | 0.62163 |
| Thermal correction to Enthalpy | 0.622574 |
| Thermal correction to Gibbs energy | 0.532041 |
