GENERAL INFO
| Title: | /noDisp/complexes sin-h2feco4axial |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15260 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 4 H 2 Fe 1 O 4 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -578.471959235 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -578.4719592 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0016 | 0.0806 | -1.5564 | 1.5585 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -65.7406 | -64.9486 | -56.6736 | 0.0002 | 0.0042 | -0.4380 |
Report data
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