GENERAL INFO
| Title: | /P_radicals/dppf/dppf+Me-rad dppf+Me-rad_tzvp-as-cation |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305723 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C35H31FeP2 |
| Calculation type: | Single point Structure |
| Method(s): | UMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 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: | -3297.43493820 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3297.4349382 | Eh |
Spin
S^2
S**2 before annihilation = 0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.7943 | 6.3669 | -7.9665 | 10.5740 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -191.2724 | -211.2890 | -199.7626 | 1.5154 | -0.0630 | 3.4202 |
Report data
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