GENERAL INFO
| Title: | /Ni_dppf_alkyl/NiCODdppf+ G16_SP_BB_Benzene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27128 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C42H40FeNiP2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
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: | -5079.80426467 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5079.8042647 | Eh |
Spin
S^2
S**2 before annihilation = 0.7607Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.8324 | 4.6316 | -1.8826 | 5.3248 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -258.2498 | -245.2175 | -249.6276 | 0.2273 | -4.2575 | 7.3179 |
Report data
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