GENERAL INFO
| Title: | /Au_Cp 8a |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27313 |
| 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 |
|---|---|---|---|
| 6.4635 | 2.7626 | 0.2726 | 7.0344 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -196.6267 | -140.6643 | -142.6320 | -10.3819 | 7.9048 | -0.7418 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.5550 | 2.6738 | -0.5504 | 7.1007 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -194.3807 | -143.8669 | -140.0161 | -2.5114 | 7.0738 | -1.3240 |
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