GENERAL INFO
| Title: | /Ni_dppf_alkyl/TS_Ni_Br_CH2CH2Ph_dppf_bH_elim G16_SP_BB_Benzene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27084 |
| 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: | -7652.31870409 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7652.3187041 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.4356 | -0.2535 | 0.0237 | 8.4394 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -354.4556 | -294.2541 | -294.1564 | 6.1312 | -8.2295 | 5.1261 |
Report data
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