| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)CC[NH2+]Cc2c3ccccc3ccc2OCc4ccc(cc4)Cl |
| Molar mass | 462.1836 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.66187 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.555075 |
| InChI | InChI=1/C28H29ClNO3/c1-31-27-13-9-20(17-28(27)32-2)15-16-30-18-25-24-6-4-3-5-22(24)10-14-26(25)33-19-21-7-11-23(29)12-8-21/h3-14,17H,15-16,18-19,30H2,1-2H3 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1814.950325 |
| Input SMILES | COc1cc(ccc1OC)CC[NH2+]Cc1c(OCc2ccc(cc2)Cl)ccc2c1cccc2 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C28H29ClNO3/c1-31-27-13-9-20(17-28(27)32-2)15-16-30-18-25-24-6-4-3-5-22(24)10-14-26(25)33-19-21-7-11-23(29)12-8-21/h3-14,17H,15-16,18-19,30H2,1-2H3 |
| Total Energy | -1814.921664 |
| Entropy | 3.187624D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1814.92072 |
| Standard InChI Key | InChIKey=WETYKEIFDZBQNF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)CC[NH2]C[C]2[C]([CH][CH][C]3C=CC=C[C]23)OC[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)CC[NH2]C[C]1[C]([CH][CH][C]2[C]1[CH]=[CH][CH]=[CH]2)OC[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -1815.015759 |
| Thermal correction to Energy | 0.583736 |
| Thermal correction to Enthalpy | 0.58468 |
| Thermal correction to Gibbs energy | 0.489641 |
