GENERAL INFO
| Title: | Fe2O(Cl)2(Lcyc)2-11e |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27250 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C42H48Cl2Fe2N10O |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 4 11 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3419.51850736 | Eh |
Spin
S^2
S**2 before annihilation = 30.0270Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -11.6690 | -14.3353 | -36.8669 | 41.2412 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -277.5516 | -92.3904 | 166.8976 | -17.9649 | -42.2809 | 171.7717 |
Report data
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