| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1Br)N[C@@H](C)c2ccc(cc2Cl)Cl |
| Molar mass | 356.96867 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.80066 |
| Number of basis functions | 336 |
| Zero Point Vibrational Energy | 0.272417 |
| InChI | InChI=1/C15H14BrCl2N/c1-9-7-12(4-6-14(9)16)19-10(2)13-5-3-11(17)8-15(13)18/h3-8,10,19H,1-2H3/t10-/m0/s1 |
| Number of occupied orbitals | 90 |
| Energy at 0K | -4119.20521 |
| Input SMILES | Clc1ccc(c(c1)Cl)[C@@H](Nc1ccc(c(c1)C)Br)C |
| Number of orbitals | 336 |
| Number of virtual orbitals | 246 |
| Standard InChI | InChI=1S/C15H14BrCl2N/c1-9-7-12(4-6-14(9)16)19-10(2)13-5-3-11(17)8-15(13)18/h3-8,10,19H,1-2H3/t10-/m0/s1 |
| Total Energy | -4119.187823 |
| Entropy | 2.252423D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4119.186879 |
| Standard InChI Key | InChIKey=GLKDOBVRUHNEAX-JTQLQIEISA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][CH][C]1Br)N[C@@H](C)[C]2[CH][CH][C](Cl)[CH][C]2Cl |
| SMILES | Cl[C]1[CH][CH][C]([C]([CH]1)Cl)[C@@H](N[C]1[CH][CH][C]([C]([CH]1)C)Br)C |
| Gibbs energy | -4119.254035 |
| Thermal correction to Energy | 0.289804 |
| Thermal correction to Enthalpy | 0.290749 |
| Thermal correction to Gibbs energy | 0.223592 |
