GENERAL INFO
| Title: | /reaction_profiles/PC6H4CF33 NiBrdppfPC6H4CF33+rad_oss |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29516 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C63H49BrF9FeNiP3 |
| 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: | -9697.57434413 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -9697.5743441 | Eh |
Spin
S^2
S**2 before annihilation = 1.0255Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.1304 | -2.0142 | -1.8721 | 8.5828 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -511.3669 | -508.8960 | -503.4035 | 21.4765 | -19.6131 | -2.1047 |
Report data
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