GENERAL INFO
| Title: | Neomorphinone |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1390 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sangita, Kachhap |
| Formula: | C17H22NO5 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | C-PCM |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1092.29512094 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1092.2951209 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 13.5326 | -8.0222 | -0.4796 | 15.7391 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -79.3107 | -96.0116 | -124.1191 | -26.7642 | 4.5753 | -3.8660 |
Report data
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