GENERAL INFO
| Title: | /reaction_profiles/PPh3 NidppfPPh3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29512 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C52H43FeNiP3 |
| 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: | -5802.34271323 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5802.3427132 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8246 | 0.4198 | 0.0924 | 0.9299 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -348.2636 | -341.5018 | -352.7481 | -2.0649 | -3.6327 | 2.4483 |
Report data
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