| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CN(c2ccc(cc2O1)N)CCOc3ccc(cc3)OC |
| Molar mass | 314.16304 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69317 |
| Number of basis functions | 389 |
| Zero Point Vibrational Energy | 0.406579 |
| InChI | InChI=1/C18H22N2O3/c1-13-12-20(17-8-3-14(19)11-18(17)23-13)9-10-22-16-6-4-15(21-2)5-7-16/h3-8,11,13H,9-10,12,19H2,1-2H3/t13-/m1/s1 |
| Number of occupied orbitals | 84 |
| Energy at 0K | -1027.473404 |
| Input SMILES | COc1ccc(cc1)OCCN1C[C@@H](C)Oc2c1ccc(c2)N |
| Number of orbitals | 389 |
| Number of virtual orbitals | 305 |
| Standard InChI | InChI=1S/C18H22N2O3/c1-13-12-20(17-8-3-14(19)11-18(17)23-13)9-10-22-16-6-4-15(21-2)5-7-16/h3-8,11,13H,9-10,12,19H2,1-2H3/t13-/m1/s1 |
| Total Energy | -1027.453322 |
| Entropy | 2.422271D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1027.452378 |
| Standard InChI Key | InChIKey=CLNQXLFOLOCLSE-CYBMUJFWSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)OCCN2C[C@@H](C)O[C]3[CH][C](N)[CH][CH][C]23 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)OCCN1C[C@@H](C)O[C]2[C]1[CH][CH][C]([CH]2)N |
| Gibbs energy | -1027.524598 |
| Thermal correction to Energy | 0.42666 |
| Thermal correction to Enthalpy | 0.427604 |
| Thermal correction to Gibbs energy | 0.355384 |
