| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@@H](C[C@@]2([C@]1(C(=O)C[NH3+])O)C)O)F)C |
| Molar mass | 392.22371 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.15522 |
| Number of basis functions | 482 |
| Zero Point Vibrational Energy | 0.549993 |
| InChI | InChI=1/C22H31FNO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3,24H3/t12-,15+,16+,17-,19+,20+,21+,22+/m1/s1 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1303.68376 |
| Input SMILES | [NH3+]CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F |
| Number of orbitals | 482 |
| Number of virtual orbitals | 377 |
| Standard InChI | InChI=1S/C22H31FNO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3,24H3/t12-,15+,16+,17-,19+,20+,21+,22+/m1/s1 |
| Total Energy | -1303.658349 |
| Entropy | 2.683884D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1303.657404 |
| Standard InChI Key | InChIKey=BUNKMSJMZICGDM-UAADTNEKSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)C[NH3] |
| SMILES | [NH3]CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F |
| Gibbs energy | -1303.737424 |
| Thermal correction to Energy | 0.575404 |
| Thermal correction to Enthalpy | 0.576348 |
| Thermal correction to Gibbs energy | 0.496328 |
