GENERAL INFO
| Title: | i7enol |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/61734 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Morán, Lucía |
| Formula: | C18H17NO2 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -901.079396195 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -901.0793962 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.3565 | -0.9141 | 0.8514 | 1.8441 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -122.9404 | -104.6856 | -107.6997 | -4.1687 | 0.7165 | -0.8273 |
Report data
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