GENERAL INFO
| Title: | /Au_Ch XIVb |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27331 |
| 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 |
|---|---|---|---|
| -10.0466 | -9.1760 | -0.2881 | 13.6094 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -247.6458 | -294.8354 | -277.8089 | -37.4918 | -9.9407 | 6.0682 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.3772 | -9.2871 | -0.3451 | 13.9303 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -245.7420 | -295.2649 | -277.8344 | -36.9486 | -10.0698 | 6.0334 |
Report data
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