GENERAL INFO
| Title: | G |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195353 |
| Program: | Gaussian 09 ES64L-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 |
|---|---|---|---|
| 7.0072 | -1.0944 | -0.7886 | 7.1359 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -75.0041 | -112.2417 | -117.9957 | -2.5429 | -1.4079 | 0.4750 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.0429 | -1.0853 | -0.7705 | 7.1676 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -74.8901 | -112.2458 | -117.9938 | -2.4730 | -1.3882 | 0.4560 |
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