GENERAL INFO
| Title: | /P_radicals/dppf/dppf+Ph-cat dppf+Ph-cat_tzvp-as-rad |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305728 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C40H33FeP2 |
| Calculation type: | Single point Structure |
| Method(s): | UMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -3489.09521683 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3489.0952168 | Eh |
Spin
S^2
S**2 before annihilation = 0.7621Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.9863 | -0.7982 | -4.9669 | 5.4086 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -260.8782 | -256.2374 | -243.8618 | 8.4074 | -4.2957 | -9.2855 |
Report data
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