GENERAL INFO
| Title: | Zr-(OH)4_TZ |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/1221 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Solé-Daura, Albert |
| Formula: | C16H40O32Zr6 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -3323.93402361 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3323.9340236 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.0230 | 0.2950 | -0.3587 | 7.0383 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -374.0753 | -372.3336 | -364.0920 | 0.2480 | 0.3741 | -2.9069 |
Report data
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