| temp | 298.15 |
| method | RHF |
| smiles | C[C@@]1(NC(=O)c2ccccc2O1)c3ccc(cc3)Br |
| mol_mass | 317.00514 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.48964 |
| basis_count | 324 |
| energy_zpve | 0.255972 |
| final_inchi | InChI=1/C15H12BrNO2/c1-15(10-6-8-11(16)9-7-10)17-14(18)12-4-2-3-5-13(12)19-15/h2-9H,1H3,(H,17,18)/t15-/m0/s1/f/h17H |
| num_occ_orb | 80 |
| energy_at_0k | -3348.852276 |
| input_smiles | Brc1ccc(cc1)[C@@]1(C)NC(=O)c2c(O1)cccc2 |
| num_orbitals | 324 |
| num_virt_orb | 244 |
| final_std_inchi | InChI=1S/C15H12BrNO2/c1-15(10-6-8-11(16)9-7-10)17-14(18)12-4-2-3-5-13(12)19-15/h2-9H,1H3,(H,17,18)/t15-/m0/s1 |
| energy_thermochem | -3348.837753 |
| entropy_thermochem | 1.983129D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -3348.836808 |
| final_std_inchi_key | InChIKey=RUFWQOYBQPISMJ-HNNXBMFYSA-N |
| final_isomeric_smiles | C[C@@]1(NC(=O)[C]2[CH][CH][CH][CH][C]2O1)[C]3[CH][CH][C](Br)[CH][CH]3 |
| final_canonical_smiles | Br[C]1[CH][CH][C]([CH][CH]1)[C@@]1(C)NC(=O)[C]2[C]([CH][CH][CH][CH]2)O1 |
| gibbs_energy_thermochem | -3348.895935 |
| thermal_correction_to_energy | 0.270495 |
| thermal_correction_to_enthalpy | 0.27144 |
| thermal_correction_to_gibbs_energy | 0.212313 |
