GENERAL INFO
| Title: | /Marcus_Theory/SET/Landa_Solvent PC_solv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494989 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio: Sampedro, Diego: Sanosa, Nil |
| Formula: | C40H40IrN4 |
| Calculation type: | Single point Structure |
| Method(s): | wB97xD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 3 |
Polarizable Continuum Model (PCM)
| Model: | C-PCM |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1869.87472914 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1869.8747291 | Eh |
Spin
S^2
S**2 before annihilation = 2.0200Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.1216 | 2.2504 | 1.7874 | 3.5722 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -214.7219 | -218.9303 | -233.6596 | 5.9738 | -4.6409 | 4.5868 |
Report data
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