GENERAL INFO
| Title: | /reaction_profiles/POPh3 NidppfPOPh3_HATS_triplet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29558 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C60H52BrFeNiO3P3 |
| Calculation type: | Single point Structure |
| Method(s): | UM06 |
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: | -8912.14613561 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -8912.1461356 | Eh |
Spin
S^2
S**2 before annihilation = 2.0305Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.4428 | -3.1760 | -1.0889 | 9.0859 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -434.5348 | -438.6124 | -427.7085 | 26.5012 | 10.0327 | -0.2596 |
Report data
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