GENERAL INFO
| Title: | /benchmarking/B3LYP_D3BJ_6_311+Gdp NiCODdppf |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29671 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C42H40FeNiP2 |
| 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 | SMD-Coulomb. |
| Solvent | Benzene |
| Eps= 2.270600 | |
| Eps(inf)= 2.253301 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5080.06599596 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5080.065996 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.7250 | 1.6118 | -1.1821 | 2.6402 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -291.0583 | -282.7329 | -289.8941 | -4.5984 | -2.7209 | 4.8784 |
Report data
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