GENERAL INFO
| Title: | /benchmarking/BP86_D3_6_311+Gdp Nidppf2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29666 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C68H56Fe2NiP4 |
| Calculation type: | Single point Structure |
| Method(s): | RBP86 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Benzene |
| Eps= 2.270600 | |
| Eps(inf)= 2.253301 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -8027.99297898 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -8027.992979 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2096 | 0.3631 | -0.0148 | 0.4195 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -466.1919 | -447.1513 | -462.3578 | -4.6301 | 8.0657 | 7.6922 |
Report data
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