| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)[NH2+]Cc1cc(ccc1OCc2ccc(cc2Cl)Cl)Br |
| Molar mass | 416.01836 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.48257 |
| Number of basis functions | 410 |
| Zero Point Vibrational Energy | 0.385704 |
| InChI | InChI=1/C18H21BrCl2NO/c1-18(2,3)22-10-13-8-14(19)5-7-17(13)23-11-12-4-6-15(20)9-16(12)21/h4-9H,10-11,22H2,1-3H3 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -4311.441429 |
| Input SMILES | Brc1ccc(c(c1)C[NH2+]C(C)(C)C)OCc1ccc(cc1Cl)Cl |
| Number of orbitals | 410 |
| Number of virtual orbitals | 304 |
| Standard InChI | InChI=1S/C18H21BrCl2NO/c1-18(2,3)22-10-13-8-14(19)5-7-17(13)23-11-12-4-6-15(20)9-16(12)21/h4-9H,10-11,22H2,1-3H3 |
| Total Energy | -4311.419477 |
| Entropy | 2.603220D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4311.418532 |
| Standard InChI Key | InChIKey=XMEAKGCYWFPERO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)(C)[NH2]C[C]1[CH][C](Br)[CH][CH][C]1OC[C]2[CH][CH][C](Cl)[CH][C]2Cl |
| SMILES | Br[C]1[CH][CH][C]([C]([CH]1)C[NH2]C(C)(C)C)OC[C]1[CH][CH][C]([CH][C]1Cl)Cl |
| Gibbs energy | -4311.496147 |
| Thermal correction to Energy | 0.407656 |
| Thermal correction to Enthalpy | 0.4086 |
| Thermal correction to Gibbs energy | 0.330985 |
