| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)C[NH+]2CCC(CC2)(Cc3cccc(c3)C(F)(F)F)CO)F |
| Molar mass | 412.18997 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.36229 |
| Number of basis functions | 487 |
| Zero Point Vibrational Energy | 0.490263 |
| InChI | InChI=1/C22H26F4NO2/c1-29-19-5-6-20(23)17(12-19)14-27-9-7-21(15-28,8-10-27)13-16-3-2-4-18(11-16)22(24,25)26/h2-6,11-12,27-28H,7-10,13-15H2,1H3 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1449.47843 |
| Input SMILES | COc1ccc(c(c1)C[NH+]1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F)F |
| Number of orbitals | 487 |
| Number of virtual orbitals | 379 |
| Standard InChI | InChI=1S/C22H26F4NO2/c1-29-19-5-6-20(23)17(12-19)14-27-9-7-21(15-28,8-10-27)13-16-3-2-4-18(11-16)22(24,25)26/h2-6,11-12,27-28H,7-10,13-15H2,1H3 |
| Total Energy | -1449.453124 |
| Entropy | 2.895355D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1449.45218 |
| Standard InChI Key | InChIKey=IQTZYOBBHCKFAA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](F)[C]([CH]1)C[NH]2CCC(CO)(CC2)C[C]3[CH][CH][CH][C]([CH]3)C(F)(F)F |
| SMILES | CO[C]1[CH][CH][C]([C]([CH]1)C[NH]1CC[C@](CC1)(CO)C[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F)F |
| Gibbs energy | -1449.538505 |
| Thermal correction to Energy | 0.515569 |
| Thermal correction to Enthalpy | 0.516513 |
| Thermal correction to Gibbs energy | 0.430189 |
