GENERAL INFO
| Title: | /AsqJ_cluster_models cluster_TS-2b_OH |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/460 |
| 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 = 6.6250Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.5952 | -12.2053 | -4.6146 | 13.3041 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -478.8921 | -1164.9001 | -534.9313 | -560.1071 | -272.7969 | -566.0898 |
JOB |
Energies
Spin
S^2
S**2 before annihilation = 6.6250Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.0131 | -12.6704 | -4.1078 | 13.6563 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -509.1942 | -1200.3976 | -504.2838 | -593.5260 | -266.8430 | -561.5873 |
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