GENERAL INFO
| Title: | /Ni_dppf_alkyl/NiCODdppf G16_SP_Benzene_BB_as_cation |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27140 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C42H40FeNiP2 |
| 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: | -5079.78291671 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5079.7829167 | Eh |
Spin
S^2
S**2 before annihilation = 0.7619Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.5343 | 4.3374 | -1.6588 | 4.8906 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -258.7340 | -249.3128 | -248.8798 | -0.3972 | -0.4660 | 7.0534 |
Report data
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