GENERAL INFO
| Title: | /Au_Ch XVa |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27334 |
| 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 |
|---|---|---|---|
| -1.3612 | -9.6605 | -2.2886 | 10.0207 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -250.6625 | -309.2802 | -280.4588 | -39.4307 | -4.1222 | 8.3642 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.2940 | -9.6908 | -2.2803 | 10.0392 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -250.1573 | -309.6456 | -280.5609 | -39.1409 | -4.1126 | 8.4238 |
Report data
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