GENERAL INFO
| Title: | 31 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200902 |
| 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 |
|---|---|---|---|
| 1.6384 | -1.8863 | 3.9181 | 4.6469 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -81.5344 | -67.0400 | -73.8917 | -0.8487 | 2.2215 | -9.2961 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.7027 | -2.4145 | 3.3526 | 4.9370 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -71.4254 | -69.3599 | -78.0788 | 0.0309 | -0.8700 | -8.7013 |
Report data
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