GENERAL INFO
| Title: | /P_radicals/dippf/dippf+Ph-rad dippf+Ph-rad_tzvp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305702 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C28H41FeP2 |
| 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: | -3037.01052509 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3037.0105251 | Eh |
Spin
S^2
S**2 before annihilation = 0.7914Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.0640 | -5.5241 | 6.3255 | 10.3586 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -239.6583 | -224.1957 | -250.4955 | -20.9549 | 24.6353 | 31.0604 |
Report data
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