| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H]([C@@H](c1ccco1)N2C[C@@H](OC(C2)(C)C)C)[NH3+] |
| Molar mass | 267.20725 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.49863 |
| Number of basis functions | 339 |
| Zero Point Vibrational Energy | 0.446131 |
| InChI | InChI=1/C15H27N2O2/c1-5-12(16)14(13-7-6-8-18-13)17-9-11(2)19-15(3,4)10-17/h6-8,11-12,14H,5,9-10H2,1-4,16H3/t11-,12-,14-/m0/s1 |
| Number of occupied orbitals | 73 |
| Energy at 0K | -841.676244 |
| Input SMILES | CC[C@@H]([C@@H](c1ccco1)N1C[C@H](C)OC(C1)(C)C)[NH3+] |
| Number of orbitals | 339 |
| Number of virtual orbitals | 266 |
| Standard InChI | InChI=1S/C15H27N2O2/c1-5-12(16)14(13-7-6-8-18-13)17-9-11(2)19-15(3,4)10-17/h6-8,11-12,14H,5,9-10H2,1-4,16H3/t11-,12-,14-/m0/s1 |
| Total Energy | -841.657209 |
| Entropy | 2.248231D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -841.656265 |
| Standard InChI Key | InChIKey=YKOMDGHKSGMYTL-OBJOEFQTSA-N |
| Final Isomeric SMILES | CC[C@H]([NH3])[C@H](N1C[C@H](C)OC(C)(C)C1)c2occc2 |
| SMILES | CC[C@@H]([C@@H](C1=[CH][CH]=CO1)N1C[C@H](C)OC(C1)(C)C)[NH3] |
| Gibbs energy | -841.723296 |
| Thermal correction to Energy | 0.465166 |
| Thermal correction to Enthalpy | 0.46611 |
| Thermal correction to Gibbs energy | 0.399079 |
