GENERAL INFO
| Title: | /reaction_profiles/PCy3 NiBrdppfPCy3+rad_recomb_sqbp_oss |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29545 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C60H70BrFeNiP3 |
| 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: | -8697.32722800 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -8697.327228 | Eh |
Spin
S^2
S**2 before annihilation = 0.2767Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.2373 | 6.1733 | -1.8896 | 8.9768 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -436.0717 | -431.2455 | -428.2531 | 8.3930 | -12.9625 | -2.6272 |
Report data
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