| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1CCC[C@H]1C[NH2+]Cc2ccc(c(c2)OCC)OCc3ccc(cc3)Cl |
| Molar mass | 403.21523 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.04882 |
| Number of basis functions | 488 |
| Zero Point Vibrational Energy | 0.561001 |
| InChI | InChI=1/C23H32ClN2O2/c1-3-26-13-5-6-21(26)16-25-15-19-9-12-22(23(14-19)27-4-2)28-17-18-7-10-20(24)11-8-18/h7-12,14,21H,3-6,13,15-17,25H2,1-2H3/t21-/m0/s1 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1606.924789 |
| Input SMILES | CCOc1cc(C[NH2+]C[C@@H]2CCCN2CC)ccc1OCc1ccc(cc1)Cl |
| Number of orbitals | 488 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C23H32ClN2O2/c1-3-26-13-5-6-21(26)16-25-15-19-9-12-22(23(14-19)27-4-2)28-17-18-7-10-20(24)11-8-18/h7-12,14,21H,3-6,13,15-17,25H2,1-2H3/t21-/m0/s1 |
| Total Energy | -1606.898063 |
| Entropy | 3.082442D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1606.897119 |
| Standard InChI Key | InChIKey=RBYMPPNTRNQADL-NRFANRHFSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC[C]2[CH][CH][C](Cl)[CH][CH]2)C[NH2]C[C@@H]3CCCN3CC |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC[C]1[CH][CH][C]([CH][CH]1)Cl)C[NH2]C[C@@H]1CCCN1CC |
| Gibbs energy | -1606.989022 |
| Thermal correction to Energy | 0.587727 |
| Thermal correction to Enthalpy | 0.588671 |
| Thermal correction to Gibbs energy | 0.496768 |
