GENERAL INFO
| Title: | /AsqJ_cluster_models cluster_TS-2b_H |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/471 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Wojdyła, Zuzanna |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Spin
S^2
S**2 before annihilation = 6.7134Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.1071 | -13.3214 | -1.4244 | 13.7529 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -504.5614 | -1244.0060 | -344.2462 | -615.1616 | -169.6534 | -469.5844 |
JOB |
Energies
Spin
S^2
S**2 before annihilation = 6.7134Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8834 | -13.3369 | -2.0350 | 13.6221 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -411.4641 | -1244.2240 | -382.9608 | -569.1243 | -154.6013 | -491.5189 |
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