GENERAL INFO
| Title: | /noDisp/metal_frag sin-FeCO4b3lyp_test_singlet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14943 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 4 Fe 1 O 4 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | CS | NOp | 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -577.275840727 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -577.2758407 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0012 | -1.0927 | 0.0000 | 1.0927 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -62.6465 | -58.0458 | -60.7155 | 0.0047 | 0.0000 | 0.0000 |
Report data
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