GENERAL INFO
| Title: | /noDisp/complexes sin-h2ofeco4axial |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15596 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 4 H 2 Fe 1 O 5 |
| 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: | -653.723638516 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -653.7236385 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.5255 | -3.4816 | 0.0026 | 4.3011 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -67.6532 | -59.7841 | -69.2194 | 8.8088 | -0.0157 | -0.0027 |
Report data
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