| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@@H]2CC(=NO2)c3ccc(cc3)Br |
| Molar mass | 315.02588 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.07168 |
| Number of basis functions | 328 |
| Zero Point Vibrational Energy | 0.279974 |
| InChI | InChI=1/C16H14BrNO/c1-11-2-4-13(5-3-11)16-10-15(18-19-16)12-6-8-14(17)9-7-12/h2-9,16H,10H2,1H3/t16-/m0/s1 |
| Number of occupied orbitals | 80 |
| Energy at 0K | -3312.918101 |
| Input SMILES | Cc1ccc(cc1)[C@H]1ON=C(C1)c1ccc(cc1)Br |
| Number of orbitals | 328 |
| Number of virtual orbitals | 248 |
| Standard InChI | InChI=1S/C16H14BrNO/c1-11-2-4-13(5-3-11)16-10-15(18-19-16)12-6-8-14(17)9-7-12/h2-9,16H,10H2,1H3/t16-/m0/s1 |
| Total Energy | -3312.902412 |
| Entropy | 2.173268D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3312.901468 |
| Standard InChI Key | InChIKey=WKQVRCPIXWLVPD-INIZCTEOSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@@H]2CC(=NO2)[C]3[CH][CH][C](Br)[CH][CH]3 |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]1ON=C(C1)[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -3312.966264 |
| Thermal correction to Energy | 0.295663 |
| Thermal correction to Enthalpy | 0.296607 |
| Thermal correction to Gibbs energy | 0.231811 |
