GENERAL INFO
| Title: | /reaction_profiles/FcPPh2 NidppfFcPPh2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29501 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C56H47Fe2NiP3 |
| 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: | -7220.75156846 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7220.7515685 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5981 | 0.9980 | -0.6378 | 1.3268 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -377.9766 | -349.2116 | -393.5171 | 14.6200 | 6.2987 | -2.9156 |
Report data
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