GENERAL INFO
| Title: | /SET 4-cat |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328931 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Kiriakidi, Sofia |
| Formula: | C12H12ClN2NiO2 |
| Calculation type: | Single point Structure |
| Method(s): | UM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2691.60857873 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2691.6085787 | Eh |
Spin
S^2
S**2 before annihilation = 0.7887Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.5748 | -9.0179 | 0.0001 | 10.6019 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -68.6836 | -138.7776 | -121.2967 | -26.0638 | 0.0001 | 0.0000 |
Report data
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