GENERAL INFO
| Title: | /water/complexes aq-fenilomek |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14209 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 7 H 7 O 1 K 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -374.516674924 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -374.5166749 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -12.3368 | -2.6099 | 0.0028 | 12.6098 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1.6176 | -59.1959 | -64.2134 | -3.1373 | -0.0071 | -0.0004 |
Report data
This HTML file
