GENERAL INFO
| Title: | /Ni_dppf_alkyl/Ni_dppf_open-dppf_ICH2CH2Ph G16_SP_BB_Benzene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27111 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C76H65IFe2NiP4 |
| 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: | -8349.00011219 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -8349.0001122 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.3010 | 1.8910 | 0.5355 | 2.3570 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -528.9927 | -526.6525 | -540.2262 | -0.1933 | -3.8143 | 11.2655 |
Report data
This HTML file
