GENERAL INFO
| Title: | /P_radicals/dppf/dppf+Ph-rad dppf+Ph-rad_tzvp-as-cat |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305731 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C40H33FeP2 |
| 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: | -3488.99951915 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3488.9995191 | Eh |
Spin
S^2
S**2 before annihilation = 0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.6715 | 3.9729 | -7.6082 | 9.3353 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -217.1505 | -226.7169 | -228.7388 | -2.5342 | -3.9920 | 6.4273 |
Report data
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