GENERAL INFO
| Title: | /dispersion/Fe_13/Eoh dispersion_Fe-13-OH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193784 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 17 H 15 Cl 2 F 2 Fe 1 N 4 O 5 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | -1 3 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2495.90553789 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2495.9055379 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 2.0680Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.6547 | 0.0009 | -0.1016 | 6.6555 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -298.0425 | -235.9140 | -201.9274 | -0.0014 | 2.5373 | 0.0051 |
Report data
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