GENERAL INFO
| Title: | /reaction_profiles/PPh3 NiBrRdppfPPh3_sqbp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29504 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C60H52BrFeNiP3 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
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: | -8686.48922345 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -8686.4892235 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.8661 | -7.9797 | 5.8913 | 11.5236 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -408.4495 | -408.0239 | -424.1068 | 13.7926 | -1.6822 | 6.2933 |
Report data
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