| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1ccc(cc1)C(=O)c2cccc(c2)NC(=O)c3ccccc3Br |
| Molar mass | 435.08339 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.06923 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.431499 |
| InChI | InChI=1/C24H22BrNO2/c1-24(2,3)18-13-11-16(12-14-18)22(27)17-7-6-8-19(15-17)26-23(28)20-9-4-5-10-21(20)25/h4-15H,1-3H3,(H,26,28)/f/h26H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -3695.316895 |
| Input SMILES | O=C(c1ccc(cc1)C(C)(C)C)c1cccc(c1)NC(=O)c1ccccc1Br |
| Number of orbitals | 479 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C24H22BrNO2/c1-24(2,3)18-13-11-16(12-14-18)22(27)17-7-6-8-19(15-17)26-23(28)20-9-4-5-10-21(20)25/h4-15H,1-3H3,(H,26,28) |
| Total Energy | -3695.292795 |
| Entropy | 2.824250D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3695.291851 |
| Standard InChI Key | InChIKey=BPBIIWLYHDRNRT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)(C)[C]1[CH][CH][C]([CH][CH]1)C(=O)[C]2[CH][CH][CH][C]([CH]2)NC(=O)[C]3[CH][CH][CH][CH][C]3Br |
| SMILES | O=C([C]1[CH][CH][C]([CH][CH]1)C(C)(C)C)[C]1[CH][CH][CH][C]([CH]1)NC(=O)[C]1[CH][CH][CH][CH][C]1Br |
| Gibbs energy | -3695.376056 |
| Thermal correction to Energy | 0.455598 |
| Thermal correction to Enthalpy | 0.456543 |
| Thermal correction to Gibbs energy | 0.372338 |
