GENERAL INFO
| Title: | /Ni_dppf_alkyl/TS_Ni_I_CH2CH2Ph_dppf_bH_elim G16_SP_BB_Benzene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27083 |
| 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: | -5089.55742748 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5089.5574275 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.3685 | -0.5236 | 0.2694 | 9.3870 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -364.8841 | -295.8052 | -295.9285 | 8.2852 | -10.0274 | 6.1212 |
Report data
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