GENERAL INFO
| Title: | /Ni_dppf_alkyl/TS_NiIHdppf_styrene_MI G16_SP_BB_Benzene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27065 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C42H37IFeNiP2 |
| 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: | -5089.54950950 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5089.5495095 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.9190 | -1.0376 | 0.5562 | 8.0061 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -316.3634 | -301.8311 | -299.6205 | 10.5364 | -11.9623 | 9.2585 |
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