GENERAL INFO
| Title: | /NbK TS_NbOO-CyH_K |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/501 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Solé-Daura, Albert |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -4 1 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.8901 | -0.8262 | 0.0386 | 7.9333 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -705.7786 | -759.6353 | -755.3770 | 9.7818 | 8.4453 | -7.7396 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.8901 | -0.8261 | 0.0386 | 7.9333 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -705.7791 | -759.6357 | -755.3775 | 9.7817 | 8.4454 | -7.7396 |
Report data
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