GENERAL INFO
| Title: | /noDisp/complexes sin-xegacl3_newfix |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14979 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | Cl 3 Ga 1 Xe 1 |
| 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: | -1398.34210485 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1398.3421049 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.0182 | 0.0000 | -0.0062 | 3.0182 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -65.1829 | -74.9644 | -74.9579 | 0.0001 | 0.0172 | 0.0000 |
Report data
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