GENERAL INFO
| Title: | /water/complexes aq-hefeco4axial |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14609 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 4 He 1 Fe 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: | -580.194953267 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -580.1949533 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0015 | -0.0017 | -1.9586 | 1.9586 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -65.8718 | -65.8601 | -56.7320 | -0.0002 | 0.0033 | 0.0034 |
Report data
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