GENERAL INFO
| Title: | Zr6-TS2_TZ |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/1203 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Solé-Daura, Albert |
| Formula: | C26H54NO38PZr6 |
| 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: | -4561.23215374 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4561.2321537 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8751 | -22.7658 | 14.0492 | 26.8175 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -486.9230 | -789.1652 | -405.3788 | -77.3292 | -2.8003 | 48.4101 |
Report data
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