GENERAL INFO
| Title: | Zr6-Pplus_TZ |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/1201 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Solé-Daura, Albert |
| Formula: | C20H50O35PZr6 |
| 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: | -4049.54495154 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4049.5449515 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.1202 | 14.3782 | 17.0964 | 22.3668 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -408.0902 | -334.6632 | -326.9118 | -23.7933 | -3.0931 | 60.5242 |
Report data
This HTML file
