GENERAL INFO
| Title: | /Au_Cp TSXb-XIIb |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27326 |
| 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 |
|---|---|---|---|
| -11.0969 | -9.9694 | -1.5530 | 14.9981 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -228.0101 | -294.9903 | -275.4070 | -30.0533 | -2.6086 | 8.9164 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -11.0969 | -9.9694 | -1.5530 | 14.9981 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -228.0103 | -294.9903 | -275.4070 | -30.0533 | -2.6085 | 8.9164 |
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