GENERAL INFO
| Title: | /CP_dppf_pathway/TS-AB TS_NiP_NiO_dppf_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478171 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C42H39FeNiO3P3 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5646.05159648 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5646.0515965 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2179 | -9.0513 | 1.0163 | 9.1893 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -303.7341 | -326.9864 | -295.1516 | 5.1583 | 2.4061 | -2.4545 |
Report data
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