GENERAL INFO
| Title: | /reaction_profiles/PC6H4Me3 NidppfPC6H4Me3BrR |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29598 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C63H58BrFeNiP3 |
| 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: | -8804.37808279 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -8804.3780828 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2522 | -0.4562 | 2.1018 | 2.1654 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -431.0157 | -425.7161 | -434.9642 | -3.0412 | -3.7863 | 7.9164 |
Report data
This HTML file
