GENERAL INFO
| Title: | /Ni_dppf_alkyl/NiCldppfethene_+_PhCH2CH2_rad G16_SP_BB_Benzene_OpenShellSinglet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27053 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C44H41ClFeNiP2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - 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: | -5617.02215069 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5617.0221507 | Eh |
Spin
S^2
S**2 before annihilation = 1.0165Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.3014 | 7.0518 | -1.3662 | 8.3724 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -315.2307 | -322.0646 | -305.7682 | 6.9136 | -2.8785 | 13.3012 |
Report data
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