GENERAL INFO
| Title: | /Au_Cp Cp-Au |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27317 |
| 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 |
|---|---|---|---|
| -0.3976 | -1.5373 | -0.3331 | 1.6224 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -130.8214 | -160.3907 | -174.2953 | -5.6838 | 1.9266 | -1.2247 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.3495 | -1.8571 | -0.6035 | 2.3737 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -135.6051 | -160.6180 | -168.2915 | -3.5073 | 1.5751 | -1.5742 |
Report data
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