| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[C@H]2CC[C@@]3(C2)[C@@H](CCCN3Br)O |
| Molar mass | 323.08848 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.26244 |
| Number of basis functions | 344 |
| Zero Point Vibrational Energy | 0.381966 |
| InChI | InChI=1/C16H22BrNO/c17-18-10-4-7-15(19)16(18)9-8-14(12-16)11-13-5-2-1-3-6-13/h1-3,5-6,14-15,19H,4,7-12H2/t14-,15-,16-/m1/s1 |
| Number of occupied orbitals | 84 |
| Energy at 0K | -3317.480048 |
| Input SMILES | O[C@@H]1CCCN([C@]21CC[C@@H](C2)Cc1ccccc1)Br |
| Number of orbitals | 344 |
| Number of virtual orbitals | 260 |
| Standard InChI | InChI=1S/C16H22BrNO/c17-18-10-4-7-15(19)16(18)9-8-14(12-16)11-13-5-2-1-3-6-13/h1-3,5-6,14-15,19H,4,7-12H2/t14-,15-,16-/m1/s1 |
| Total Energy | -3317.463684 |
| Entropy | 2.127352D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3317.46274 |
| Standard InChI Key | InChIKey=GMWSOJWZMIFRTK-BZUAXINKSA-N |
| Final Isomeric SMILES | O[C@@H]1CCCN(Br)[C@@]12CC[C@H](C[C]3[CH][CH][CH][CH][CH]3)C2 |
| SMILES | O[C@@H]1CCCN([C@]21CC[C@@H](C2)C[C]1[CH][CH][CH][CH][CH]1)Br |
| Gibbs energy | -3317.526167 |
| Thermal correction to Energy | 0.39833 |
| Thermal correction to Enthalpy | 0.399275 |
| Thermal correction to Gibbs energy | 0.335847 |
