GENERAL INFO
| Title: | /reaction_profiles/PC6H4F3 NidppfPC6H4F3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29528 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C52H40F3FeNiP3 |
| 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: | -6100.06707229 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6100.0670723 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.5539 | 2.2598 | -1.4273 | 3.6968 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -381.2191 | -368.4048 | -381.5346 | 0.1682 | -6.1032 | -0.9692 |
Report data
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