GENERAL INFO
| Title: | /benchmarking/CAM_B3LYP_D3BJ_6_311+Gdp Nidppf2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29650 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C68H56Fe2NiP4 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP - Grimme-D3(BJ) |
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: | -8025.78480015 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -8025.7848002 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1322 | 0.2266 | -0.0092 | 0.2625 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -469.1430 | -455.4191 | -463.8134 | -3.9708 | 10.2004 | 7.8799 |
Report data
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