GENERAL INFO
| Title: | Zr-Cl-(OH)3_TZ |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/1223 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Solé-Daura, Albert |
| Formula: | C16H39ClO31Zr6 |
| 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: | -3708.33994697 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3708.339947 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.6734 | 5.9152 | -1.6842 | 7.7245 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -376.4041 | -402.9222 | -362.6627 | 11.2516 | 0.1680 | 1.7590 |
Report data
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