GENERAL INFO
| Title: | /benchmarking/MN15_6_311+Gdp Nidppf2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29611 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C68H56Fe2NiP4 |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
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: | -8024.08217455 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -8024.0821745 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2413 | 0.4199 | -0.0170 | 0.4846 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -464.7146 | -442.4418 | -459.5249 | -5.5887 | 9.2642 | 8.8661 |
Report data
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