GENERAL INFO
| Title: | /water/complexes aq-nchfeco4axial |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14539 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 5 H 1 Fe 1 N 1 O 4 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -670.760250918 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -670.7602509 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.6058 | -0.0058 | 0.0014 | 6.6058 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -46.2299 | -77.7238 | -77.7167 | -0.0048 | 0.0066 | 0.0005 |
Report data
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