GENERAL INFO
| Title: | /P_radicals/dppf/dppf+Me-cat dppf+Me-cat_tzvp-as-radical |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305720 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C35H31FeP2 |
| 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: | -3297.53066715 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3297.5306672 | Eh |
Spin
S^2
S**2 before annihilation = 0.7615Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.1470 | -2.5618 | -5.0968 | 6.5149 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -240.0181 | -248.9279 | -227.8313 | -15.4326 | 0.7189 | 2.9752 |
Report data
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