GENERAL INFO
| Title: | 49 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200885 |
| 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 |
|---|---|---|---|
| -0.6752 | -4.6494 | 3.9339 | 6.1277 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -81.9556 | -77.5935 | -80.6279 | 3.2321 | 2.3727 | -9.9792 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.3950 | -1.8652 | 3.8861 | 5.4870 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -90.2345 | -71.4700 | -80.7969 | 4.0898 | -5.0878 | -7.8524 |
Report data
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