| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN(CC(=O)Nc1ccc(c(c1F)F)F)C(=O)/C=C/c2cccc(c2)Br |
| Molar mass | 454.05037 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.61208 |
| Number of basis functions | 471 |
| Zero Point Vibrational Energy | 0.375704 |
| InChI | InChI=1/C20H18BrF3N2O2/c1-2-10-26(18(28)9-6-13-4-3-5-14(21)11-13)12-17(27)25-16-8-7-15(22)19(23)20(16)24/h3-9,11H,2,10,12H2,1H3,(H,25,27)/b9-6+/f/h25H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -3894.295129 |
| Input SMILES | CCCN(C(=O)/C=C/c1cccc(c1)Br)CC(=O)Nc1ccc(c(c1F)F)F |
| Number of orbitals | 471 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C20H18BrF3N2O2/c1-2-10-26(18(28)9-6-13-4-3-5-14(21)11-13)12-17(27)25-16-8-7-15(22)19(23)20(16)24/h3-9,11H,2,10,12H2,1H3,(H,25,27)/b9-6+ |
| Total Energy | -3894.269722 |
| Entropy | 3.030421D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3894.268778 |
| Standard InChI Key | InChIKey=HWLYTLUCYMSJAO-RMKNXTFCSA-N |
| Final Isomeric SMILES | CCCN(CC(=O)N[C]1[CH][CH][C](F)[C](F)[C]1F)C(=O)\C=C\[C]2[CH][CH][CH][C](Br)[CH]2 |
| SMILES | CCCN(C(=O)/C=C/[C]1[CH][CH][CH][C]([CH]1)Br)CC(=O)N[C]1[CH][CH][C]([C]([C]1F)F)F |
| Gibbs energy | -3894.35913 |
| Thermal correction to Energy | 0.401111 |
| Thermal correction to Enthalpy | 0.402055 |
| Thermal correction to Gibbs energy | 0.311703 |
