GENERAL INFO
| Title: | Zr6-P_TZ |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/1199 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Solé-Daura, Albert |
| Formula: | C20H49O35PZr6 |
| 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: | -4049.12136227 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4049.1213623 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.4307 | -4.2359 | -2.8189 | 9.0058 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -317.2046 | -460.1532 | -404.8455 | -17.0380 | -35.0756 | -4.3028 |
Report data
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