GENERAL INFO
| Title: | /reaction_profiles/FcPPh2 NiBrdppfFcPPh2+rad_trip |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29497 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C64H56BrFe2NiP3 |
| Calculation type: | Single point Structure |
| Method(s): | UM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
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: | -10104.8882495 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -10104.8882495 | Eh |
Spin
S^2
S**2 before annihilation = 2.0215Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.7905 | -1.9436 | -7.8036 | 8.0808 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -442.1370 | -455.3432 | -456.3550 | -1.1812 | 9.1279 | -9.6325 |
Report data
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