| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C1C2CC3CC(C2)CC1C3)NC(=O)c4ccccc4Br |
| Molar mass | 361.10413 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.19713 |
| Number of basis functions | 393 |
| Zero Point Vibrational Energy | 0.428409 |
| InChI | InChI=1/C19H24BrNO/c1-11(21-19(22)16-4-2-3-5-17(16)20)18-14-7-12-6-13(9-14)10-15(18)8-12/h2-5,11-15,18H,6-10H2,1H3,(H,21,22)/t11-,12-,13+,14-,15+,18-/m1/s1/f/h21H |
| Number of occupied orbitals | 94 |
| Energy at 0K | -3432.29153 |
| Input SMILES | C[C@H](C1C2CC3CC1CC(C2)C3)NC(=O)c1ccccc1Br |
| Number of orbitals | 393 |
| Number of virtual orbitals | 299 |
| Standard InChI | InChI=1S/C19H24BrNO/c1-11(21-19(22)16-4-2-3-5-17(16)20)18-14-7-12-6-13(9-14)10-15(18)8-12/h2-5,11-15,18H,6-10H2,1H3,(H,21,22)/t11-,12-,13+,14-,15+,18-/m1/s1 |
| Total Energy | -3432.273844 |
| Entropy | 2.267818D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3432.2729 |
| Standard InChI Key | InChIKey=GQPKFYXSJUCCOQ-WDMREZPVSA-N |
| Final Isomeric SMILES | C[C@@H](NC(=O)[C]1[CH][CH][CH][CH][C]1Br)C2C3CC4CC(C3)CC2C4 |
| SMILES | C[C@H]([C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3)NC(=O)[C]1[CH][CH][CH][CH][C]1Br |
| Gibbs energy | -3432.340515 |
| Thermal correction to Energy | 0.446095 |
| Thermal correction to Enthalpy | 0.447039 |
| Thermal correction to Gibbs energy | 0.379424 |
