GENERAL INFO
| Title: | /CP_dppf_pathway/C_mp Ni_e2-PhPOOMe2dppf_mp_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478169 |
| 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: | -5646.10365777 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5646.1036578 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.2949 | -0.6610 | -1.4114 | 5.5195 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -312.7960 | -311.7428 | -299.1660 | -5.0745 | 14.7587 | 0.3398 |
Report data
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