| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1cccc1[C@H]2CCC[NH+]2Cc3ccccc3F |
| Molar mass | 259.16105 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.39032 |
| Number of basis functions | 325 |
| Zero Point Vibrational Energy | 0.362832 |
| InChI | InChI=1/C16H20FN2/c1-18-10-4-8-15(18)16-9-5-11-19(16)12-13-6-2-3-7-14(13)17/h2-4,6-8,10,16,19H,5,9,11-12H2,1H3/t16-/m1/s1 |
| Number of occupied orbitals | 69 |
| Energy at 0K | -825.297772 |
| Input SMILES | Fc1ccccc1C[NH+]1CCC[C@@H]1c1cccn1C |
| Number of orbitals | 325 |
| Number of virtual orbitals | 256 |
| Standard InChI | InChI=1S/C16H20FN2/c1-18-10-4-8-15(18)16-9-5-11-19(16)12-13-6-2-3-7-14(13)17/h2-4,6-8,10,16,19H,5,9,11-12H2,1H3/t16-/m1/s1 |
| Total Energy | -825.281644 |
| Entropy | 2.133188D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -825.280699 |
| Standard InChI Key | InChIKey=UWIVHMQHOWZRRU-MRXNPFEDSA-N |
| Final Isomeric SMILES | CN1C=C[CH][C]1[C@H]2CCC[NH]2C[C]3[CH][CH][CH][CH][C]3F |
| SMILES | C[N]1[CH]=[CH][CH][C]1[C@H]1CCC[NH]1C[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -825.3443 |
| Thermal correction to Energy | 0.378961 |
| Thermal correction to Enthalpy | 0.379905 |
| Thermal correction to Gibbs energy | 0.316304 |
