| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCCOc1ccc2c(c1)[C@H]3C=CC[C@@H]3[C@H](N2)c4ccc(c(c4)OC)O |
| Molar mass | 393.23039 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.13998 |
| Number of basis functions | 497 |
| Zero Point Vibrational Energy | 0.553267 |
| InChI | InChI=1/C25H31NO3/c1-3-4-5-6-14-29-18-11-12-22-21(16-18)19-8-7-9-20(19)25(26-22)17-10-13-23(27)24(15-17)28-2/h7-8,10-13,15-16,19-20,25-27H,3-6,9,14H2,1-2H3/t19-,20-,25+/m0/s1 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1243.199179 |
| Input SMILES | CCCCCCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](N2)c1ccc(c(c1)OC)O |
| Number of orbitals | 497 |
| Number of virtual orbitals | 391 |
| Standard InChI | InChI=1S/C25H31NO3/c1-3-4-5-6-14-29-18-11-12-22-21(16-18)19-8-7-9-20(19)25(26-22)17-10-13-23(27)24(15-17)28-2/h7-8,10-13,15-16,19-20,25-27H,3-6,9,14H2,1-2H3/t19-,20-,25+/m0/s1 |
| Total Energy | -1243.172835 |
| Entropy | 2.935771D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1243.171891 |
| Standard InChI Key | InChIKey=VFCIWHKLNKXNDL-ZYLNGJIFSA-N |
| Final Isomeric SMILES | CCCCCCO[C]1[CH][CH][C]2N[C@H]([C]3[CH][CH][C](O)[C]([CH]3)OC)[C@H]4CC=C[C@@H]4[C]2[CH]1 |
| SMILES | CCCCCCO[C]1[CH][CH][C]2[C]([CH]1)[C@H]1C=CC[C@@H]1[C@H](N2)[C]1[CH][CH][C]([C]([CH]1)OC)O |
| Gibbs energy | -1243.259421 |
| Thermal correction to Energy | 0.579612 |
| Thermal correction to Enthalpy | 0.580556 |
| Thermal correction to Gibbs energy | 0.493026 |
