GENERAL INFO
| Title: | /noDisp/complexes sin-bpinfeco4axial |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15270 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 6 H 4 B 1 Fe 1 O 6 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -831.398499803 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -831.3984998 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.1809 | 0.0260 | -0.2246 | 5.1858 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -99.3771 | -109.4151 | -104.6139 | 0.0696 | -0.6854 | -0.5676 |
Report data
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