GENERAL INFO
| Title: | /AsqJ_cluster_models cluster_P_H |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/466 |
| 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 = 6.0078Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9351 | -12.7066 | -2.8425 | 13.0542 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -340.5546 | -1197.0825 | -433.6598 | -510.6314 | -155.5808 | -500.3664 |
JOB |
Energies
Spin
S^2
S**2 before annihilation = 6.0078Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4745 | -11.7682 | -4.0525 | 12.4554 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -308.7526 | -1123.5454 | -511.0213 | -459.9767 | -186.9320 | -515.7193 |
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