| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1ccc(cc1)C[NH2+]Cc2ccc(cc2OC[C@@H]3CCCO3)OC[C@@H]4CCCO4 |
| Molar mass | 454.29573 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.79495 |
| Number of basis functions | 575 |
| Zero Point Vibrational Energy | 0.69366 |
| InChI | InChI=1/C28H40NO4/c1-28(2,3)23-11-8-21(9-12-23)17-29-18-22-10-13-24(32-19-25-6-4-14-30-25)16-27(22)33-20-26-7-5-15-31-26/h8-13,16,25-26H,4-7,14-15,17-20,29H2,1-3H3/t25-,26-/m0/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1436.609985 |
| Input SMILES | CC(c1ccc(cc1)C[NH2+]Cc1ccc(cc1OC[C@@H]1CCCO1)OC[C@@H]1CCCO1)(C)C |
| Number of orbitals | 575 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C28H40NO4/c1-28(2,3)23-11-8-21(9-12-23)17-29-18-22-10-13-24(32-19-25-6-4-14-30-25)16-27(22)33-20-26-7-5-15-31-26/h8-13,16,25-26H,4-7,14-15,17-20,29H2,1-3H3/t25-,26-/m0/s1 |
| Total Energy | -1436.579801 |
| Entropy | 3.285158D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1436.578857 |
| Standard InChI Key | InChIKey=XQPHWUVZHRHMJA-UIOOFZCWSA-N |
| Final Isomeric SMILES | CC(C)(C)[C]1[CH][CH][C]([CH][CH]1)C[NH2]C[C]2[CH][CH][C]([CH][C]2OC[C@@H]3CCCO3)OC[C@@H]4CCCO4 |
| SMILES | CC([C]1[CH][CH][C]([CH][CH]1)C[NH2]C[C]1[CH][CH][C]([CH][C]1OC[C@@H]1CCCO1)OC[C@@H]1CCCO1)(C)C |
| Gibbs energy | -1436.676804 |
| Thermal correction to Energy | 0.723844 |
| Thermal correction to Enthalpy | 0.724788 |
| Thermal correction to Gibbs energy | 0.626841 |
