GENERAL INFO
| Title: | Zr-(OH)3_TZ |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/1219 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Solé-Daura, Albert |
| Formula: | C16H41O32Zr6 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3324.39219835 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3324.3921983 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.7912 | -13.5039 | -2.4161 | 14.8907 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -354.4077 | -284.2260 | -342.9902 | 5.2322 | 0.6086 | 3.0525 |
Report data
This HTML file
