GENERAL INFO
| Title: | Pinto_1984_12_high_d3bj_et_up |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195345 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Laconsay, Croix |
| 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 |
|---|---|---|---|
| -0.0081 | 0.4999 | -0.0836 | 0.5069 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -123.4605 | -124.7748 | -130.1136 | -1.3931 | 0.9792 | -0.4965 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0034 | 0.5112 | -0.0725 | 0.5163 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -123.6951 | -124.6953 | -130.1356 | -1.3942 | 0.9640 | -0.4926 |
Report data
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