GENERAL INFO
| Title: | pyrazc3nh2-zrcl5_aq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33985 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Morán, Lucía |
| Formula: | C3H4Cl5N2Zr |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2574.79411941 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2574.7941194 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -16.0328 | -1.1922 | 0.6346 | 16.0896 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -98.5672 | -138.2220 | -148.9746 | 6.6775 | -3.1819 | -0.8687 |
Report data
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