| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1[C@@H]2[C@@H]3CC=C[C@H]3c4cccc(c4N2)OCCOc5ccccc5 |
| Molar mass | 427.21474 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.22705 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.550405 |
| InChI | InChI=1/C28H29NO3/c1-2-30-25-16-7-6-12-24(25)27-22-14-8-13-21(22)23-15-9-17-26(28(23)29-27)32-19-18-31-20-10-4-3-5-11-20/h3-13,15-17,21-22,27,29H,2,14,18-19H2,1H3/t21-,22-,27+/m1/s1 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1355.640251 |
| Input SMILES | CCOc1ccccc1[C@H]1Nc2c(OCCOc3ccccc3)cccc2[C@H]2[C@H]1CC=C2 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C28H29NO3/c1-2-30-25-16-7-6-12-24(25)27-22-14-8-13-21(22)23-15-9-17-26(28(23)29-27)32-19-18-31-20-10-4-3-5-11-20/h3-13,15-17,21-22,27,29H,2,14,18-19H2,1H3/t21-,22-,27+/m1/s1 |
| Total Energy | -1355.614318 |
| Entropy | 2.920376D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1355.613374 |
| Standard InChI Key | InChIKey=AAKMSFGHOSRTQJ-LOYIFYEOSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][CH][C]1[C@H]2N[C]3[C]([CH][CH][CH][C]3[C@@H]4C=CC[C@@H]24)OCCO[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CCO[C]1[CH][CH][CH][CH][C]1[C@H]1N[C]2[C]([CH][CH][CH][C]2[C@H]2[C@H]1CC=C2)OCCO[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1355.700445 |
| Thermal correction to Energy | 0.576339 |
| Thermal correction to Enthalpy | 0.577283 |
| Thermal correction to Gibbs energy | 0.490212 |
