GENERAL INFO
| Title: | /Ni_dppf_aryl/Nidppf2_HATS G16_SP_BB_Benzene_Triplet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27145 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C74H61BrFe2NiP4 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
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: | -10833.0479431 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -10833.0479431 | Eh |
Spin
S^2
S**2 before annihilation = 2.0159Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.3914 | -7.6293 | -4.0933 | 9.2985 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -523.7973 | -558.2757 | -516.0760 | 22.7070 | 5.9170 | -17.5365 |
Report data
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