GENERAL INFO
| Title: | Zr6-S_TZ |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/1211 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Solé-Daura, Albert |
| Formula: | C26H52NO37PZr6 |
| 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: | -4484.77850386 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4484.7785039 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.4196 | 6.1831 | 5.6375 | 16.6714 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -514.3954 | -439.8484 | -429.6579 | 13.2132 | 37.1387 | 38.5575 |
Report data
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