GENERAL INFO
| Title: | /reaction_profiles/PCy3 NidppfPCy3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29552 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C52H61FeNiP3 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
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: | -5813.22100661 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5813.2210066 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1687 | 0.1375 | 0.4350 | 0.4864 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -367.6441 | -362.3918 | -372.8541 | -2.2547 | -5.5085 | 3.7268 |
Report data
This HTML file
