GENERAL INFO
| Title: | /Ni_dppf_alkyl_solv_opt/Ni_CH2CH2Ph_Br_dppf G16_SP_BB_Benzene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27039 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C42H37BrFeNiP2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
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: | -7652.34661781 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7652.3466178 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.8039 | 3.5663 | -7.0115 | 11.0806 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -316.9471 | -288.0491 | -295.5558 | -6.2604 | 0.7840 | 1.3079 |
Report data
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