| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[NH2+]Cc1cc(c(c(c1)Br)OCc2ccccc2)Br |
| Molar mass | 426.00681 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.37834 |
| Number of basis functions | 404 |
| Zero Point Vibrational Energy | 0.395021 |
| InChI | InChI=1/C18H22Br2NO/c1-13(2)10-21-11-15-8-16(19)18(17(20)9-15)22-12-14-6-4-3-5-7-14/h3-9,13H,10-12,21H2,1-2H3 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -5962.918994 |
| Input SMILES | CC(C[NH2+]Cc1cc(Br)c(c(c1)Br)OCc1ccccc1)C |
| Number of orbitals | 404 |
| Number of virtual orbitals | 297 |
| Standard InChI | InChI=1S/C18H22Br2NO/c1-13(2)10-21-11-15-8-16(19)18(17(20)9-15)22-12-14-6-4-3-5-7-14/h3-9,13H,10-12,21H2,1-2H3 |
| Total Energy | -5962.898355 |
| Entropy | 2.556901D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -5962.897411 |
| Standard InChI Key | InChIKey=KRNKYZNRTSULIV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)C[NH2]C[C]1[CH][C](Br)[C](OC[C]2[CH][CH][CH][CH][CH]2)[C](Br)[CH]1 |
| SMILES | CC(C[NH2]C[C]1[CH][C]([C]([C]([CH]1)Br)OC[C]1[CH][CH][CH][CH][CH]1)Br)C |
| Gibbs energy | -5962.973645 |
| Thermal correction to Energy | 0.41566 |
| Thermal correction to Enthalpy | 0.416604 |
| Thermal correction to Gibbs energy | 0.34037 |
