| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1O)[C@H]([C@@H](c2ccc(c(c2)OCC)O)O)O |
| Molar mass | 334.14164 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.96176 |
| Number of basis functions | 404 |
| Zero Point Vibrational Energy | 0.407208 |
| InChI | InChI=1/C18H22O6/c1-3-23-15-9-11(5-7-13(15)19)17(21)18(22)12-6-8-14(20)16(10-12)24-4-2/h5-10,17-22H,3-4H2,1-2H3/t17-,18-/m1/s1 |
| Number of occupied orbitals | 89 |
| Energy at 0K | -1143.163009 |
| Input SMILES | CCOc1cc(ccc1O)[C@H]([C@@H](c1ccc(c(c1)OCC)O)O)O |
| Number of orbitals | 404 |
| Number of virtual orbitals | 315 |
| Standard InChI | InChI=1S/C18H22O6/c1-3-23-15-9-11(5-7-13(15)19)17(21)18(22)12-6-8-14(20)16(10-12)24-4-2/h5-10,17-22H,3-4H2,1-2H3/t17-,18-/m1/s1 |
| Total Energy | -1143.13983 |
| Entropy | 2.691531D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1143.138885 |
| Standard InChI Key | InChIKey=WBGIKQHDGCVGMC-QZTJIDSGSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@@H](O)[C@H](O)[C]2[CH][CH][C](O)[C]([CH]2)OCC |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@H]([C@@H]([C]1[CH][CH][C]([C]([CH]1)OCC)O)O)O |
| Gibbs energy | -1143.219133 |
| Thermal correction to Energy | 0.430387 |
| Thermal correction to Enthalpy | 0.431331 |
| Thermal correction to Gibbs energy | 0.351084 |
