| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](c1ccc(cc1)C)Nc2cc(ccc2Br)Br |
| Molar mass | 380.97277 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.37019 |
| Number of basis functions | 349 |
| Zero Point Vibrational Energy | 0.311648 |
| InChI | InChI=1/C16H17Br2N/c1-3-15(12-6-4-11(2)5-7-12)19-16-10-13(17)8-9-14(16)18/h4-10,15,19H,3H2,1-2H3/t15-/m0/s1 |
| Number of occupied orbitals | 95 |
| Energy at 0K | -5809.715188 |
| Input SMILES | CC[C@@H](c1ccc(cc1)C)Nc1cc(Br)ccc1Br |
| Number of orbitals | 349 |
| Number of virtual orbitals | 254 |
| Standard InChI | InChI=1S/C16H17Br2N/c1-3-15(12-6-4-11(2)5-7-12)19-16-10-13(17)8-9-14(16)18/h4-10,15,19H,3H2,1-2H3/t15-/m0/s1 |
| Total Energy | -5809.69689 |
| Entropy | 2.372765D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -5809.695946 |
| Standard InChI Key | InChIKey=ZELBECZOQNQSSO-HNNXBMFYSA-N |
| Final Isomeric SMILES | CC[C@H](N[C]1[CH][C](Br)[CH][CH][C]1Br)[C]2[CH][CH][C](C)[CH][CH]2 |
| SMILES | CC[C@@H]([C]1[CH][CH][C]([CH][CH]1)C)N[C]1[CH][C]([CH][CH][C]1Br)Br |
| Gibbs energy | -5809.76669 |
| Thermal correction to Energy | 0.329946 |
| Thermal correction to Enthalpy | 0.33089 |
| Thermal correction to Gibbs energy | 0.260146 |
