GENERAL INFO
| Title: | /Au_Cp 7a |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27312 |
| 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 |
|---|---|---|---|
| 6.4506 | 3.0121 | 0.3197 | 7.1264 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -196.7016 | -140.8636 | -142.7909 | -9.7801 | 7.8511 | -0.7127 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.4158 | 3.4767 | 0.0852 | 7.2978 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -193.7580 | -141.6181 | -145.3056 | -9.2328 | 6.6610 | 0.9860 |
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