GENERAL INFO
| Title: | /Ni_dppf_alkyl/Nidppf2 G16_SP_BB_Benzene_as_cation |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27138 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C68H56Fe2NiP4 |
| 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: | -8027.08482961 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -8027.0848296 | Eh |
Spin
S^2
S**2 before annihilation = 0.7591Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 15.0895 | 98.2801 | 32.0395 | 104.4662 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -375.8946 | 1590.6401 | -206.3117 | 307.5318 | 113.9189 | 663.3192 |
Report data
This HTML file
