GENERAL INFO
| Title: | /Au_Ch TSXIIIa-XVa |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27333 |
| 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 |
|---|---|---|---|
| -9.2873 | -10.4094 | 0.4389 | 13.9572 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -238.7500 | -303.4962 | -278.7083 | -30.6170 | -10.1784 | 4.9493 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.2874 | -10.4094 | 0.4389 | 13.9572 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -238.7502 | -303.4959 | -278.7084 | -30.6170 | -10.1784 | 4.9494 |
Report data
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