GENERAL INFO
| Title: | /reaction_profiles/PMe3 NiBrdppfPMe3+rad_recomb_tbp_oss |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29535 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C45H46BrFeNiP3 |
| Calculation type: | Single point Structure |
| Method(s): | UM06 |
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: | -8111.56718818 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -8111.5671882 | Eh |
Spin
S^2
S**2 before annihilation = 0.8703Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.9903 | 8.4776 | -1.5186 | 8.6693 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -336.1478 | -351.4795 | -330.1334 | -9.7103 | -2.5023 | 11.6912 |
Report data
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