GENERAL INFO
| Title: | Zr-(OH)6_TZ |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/1215 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Solé-Daura, Albert |
| Formula: | C16H38O32Zr6 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | -2 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: | -3322.98381703 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3322.983817 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -69.5500 | -19.4611 | -12.8395 | 73.3539 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -933.9480 | -503.2401 | -480.6041 | -173.0615 | -71.3750 | 28.7220 |
Report data
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