GENERAL INFO
| Title: | /AsqJ_cluster_models cluster_TS-2a_H |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/465 |
| 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 = 6.7053Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.5500 | -13.1777 | -1.2069 | 13.7008 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -528.7790 | -1233.0451 | -334.6454 | -621.5207 | -178.3729 | -460.9684 |
JOB |
Energies
Spin
S^2
S**2 before annihilation = 6.7053Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9759 | -12.1483 | -1.8150 | 12.4410 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -415.4380 | -1153.9089 | -371.7829 | -527.4777 | -150.3536 | -447.6758 |
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