GENERAL INFO
| Title: | /Au_Ch Ch_Au |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27343 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Armengol i Relats, Helena |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7018 | -1.8170 | -0.7649 | 2.0927 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -144.0781 | -166.2110 | -174.2445 | -4.3079 | 0.9186 | -1.0873 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9585 | -1.8901 | -0.4075 | 2.1581 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -141.5807 | -166.0116 | -175.0613 | -5.1326 | 0.7063 | -0.8906 |
Report data
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