GENERAL INFO
| Title: | /reaction_profiles/PC6H4OMe3 NidppfPC6H4OMe32 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29585 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C76H70FeNiO6P4 |
| 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: | -7525.25980342 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7525.2598034 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.3570 | 1.0124 | -2.9067 | 3.8768 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -499.9112 | -543.8140 | -519.9885 | 3.0385 | -7.0951 | 26.9007 |
Report data
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