GENERAL INFO
| Title: | 65 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200869 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Laconsay, Croix |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.5487 | -6.3605 | -6.5674 | 10.6946 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -85.1972 | -80.7586 | -88.7178 | 1.1060 | -5.3744 | -1.1846 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.0212 | -4.4400 | -5.0815 | 9.0438 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.9414 | -75.5144 | -89.2502 | -3.5756 | -1.8954 | 1.3328 |
Report data
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