GENERAL INFO
| Title: | 48 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200886 |
| 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 |
|---|---|---|---|
| -0.7954 | -4.6672 | 3.5016 | 5.8887 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -76.3604 | -68.8167 | -73.4060 | 2.2324 | 2.2752 | -10.1576 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.5842 | -2.1702 | 4.0610 | 5.2802 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -83.1746 | -62.1937 | -74.3199 | 1.4238 | -3.8676 | -7.2659 |
Report data
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