GENERAL INFO
| Title: | /Au_Ch TSXIVb-XVb |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27332 |
| 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 |
|---|---|---|---|
| -9.4697 | -9.1765 | -0.3743 | 13.1918 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -250.3223 | -294.3685 | -277.9333 | -38.0066 | -9.3994 | 6.1842 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.4697 | -9.1765 | -0.3743 | 13.1918 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -250.3222 | -294.3684 | -277.9333 | -38.0066 | -9.3994 | 6.1842 |
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