GENERAL INFO
| Title: | /Au_Cp 7a' |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27315 |
| 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 |
|---|---|---|---|
| 7.7987 | 3.4601 | -0.1036 | 8.5325 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -193.8175 | -140.1903 | -145.6443 | -8.7195 | 4.0603 | 5.1217 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.8776 | 3.9234 | 0.5072 | 8.8152 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -201.0383 | -141.2011 | -144.6177 | -7.6259 | 0.8195 | 3.1469 |
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