| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)CNc2cc(cc(c2OC)Br)Cl |
| Molar mass | 339.00255 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.61944 |
| Number of basis functions | 334 |
| Zero Point Vibrational Energy | 0.287316 |
| InChI | InChI=1/C15H15BrClNO/c1-10-4-3-5-11(6-10)9-18-14-8-12(17)7-13(16)15(14)19-2/h3-8,18H,9H2,1-2H3 |
| Number of occupied orbitals | 86 |
| Energy at 0K | -3735.139718 |
| Input SMILES | COc1c(NCc2cccc(c2)C)cc(cc1Br)Cl |
| Number of orbitals | 334 |
| Number of virtual orbitals | 248 |
| Standard InChI | InChI=1S/C15H15BrClNO/c1-10-4-3-5-11(6-10)9-18-14-8-12(17)7-13(16)15(14)19-2/h3-8,18H,9H2,1-2H3 |
| Total Energy | -3735.121894 |
| Entropy | 2.311186D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3735.12095 |
| Standard InChI Key | InChIKey=RKCXOWFPMLOXEU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[C](Br)[CH][C](Cl)[CH][C]1NC[C]2[CH][CH][CH][C](C)[CH]2 |
| SMILES | CO[C]1[C]([CH][C]([CH][C]1Br)Cl)NC[C]1[CH][CH][CH][C]([CH]1)C |
| Gibbs energy | -3735.189858 |
| Thermal correction to Energy | 0.30514 |
| Thermal correction to Enthalpy | 0.306084 |
| Thermal correction to Gibbs energy | 0.237176 |
