GENERAL INFO
| Title: | /benchmarking/M06_6_311+Gdp NiBrdppf2+rad_triplet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29640 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C76H65BrFe2NiP4 |
| 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: | -10908.6930458 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -10908.6930458 | Eh |
Spin
S^2
S**2 before annihilation = 2.0230Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0548 | -5.6351 | -4.5618 | 7.2504 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -516.5399 | -558.4984 | -529.2898 | 4.6883 | -0.9767 | -14.4491 |
Report data
This HTML file
