| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C1CCCCC1)NC(=O)c2cc(ccc2Cl)Br |
| Molar mass | 343.03385 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.94407 |
| Number of basis functions | 342 |
| Zero Point Vibrational Energy | 0.339027 |
| InChI | InChI=1/C15H19BrClNO/c1-10(11-5-3-2-4-6-11)18-15(19)13-9-12(16)7-8-14(13)17/h7-11H,2-6H2,1H3,(H,18,19)/t10-/m0/s1/f/h18H |
| Number of occupied orbitals | 88 |
| Energy at 0K | -3737.459206 |
| Input SMILES | C[C@@H](C1CCCCC1)NC(=O)c1cc(Br)ccc1Cl |
| Number of orbitals | 342 |
| Number of virtual orbitals | 254 |
| Standard InChI | InChI=1S/C15H19BrClNO/c1-10(11-5-3-2-4-6-11)18-15(19)13-9-12(16)7-8-14(13)17/h7-11H,2-6H2,1H3,(H,18,19)/t10-/m0/s1 |
| Total Energy | -3737.44141 |
| Entropy | 2.307228D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3737.440466 |
| Standard InChI Key | InChIKey=STBCFCYBVSRYQV-JTQLQIEISA-N |
| Final Isomeric SMILES | C[C@H](NC(=O)[C]1[CH][C](Br)[CH][CH][C]1Cl)C2CCCCC2 |
| SMILES | C[C@@H](C1CCCCC1)NC(=O)[C]1[CH][C]([CH][CH][C]1Cl)Br |
| Gibbs energy | -3737.509256 |
| Thermal correction to Energy | 0.356822 |
| Thermal correction to Enthalpy | 0.357767 |
| Thermal correction to Gibbs energy | 0.288976 |
