GENERAL INFO
| Title: | /AsqJ_cluster_models cluster_P-a_OH |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/469 |
| 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 = 6.0079Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1873 | -10.5633 | -3.3431 | 11.0812 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -279.2280 | -1039.0406 | -460.9428 | -393.7294 | -146.6094 | -450.3004 |
JOB |
Energies
Spin
S^2
S**2 before annihilation = 6.0079Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.8999 | -11.4486 | -2.7291 | 12.1214 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -479.8302 | -1121.5655 | -413.9667 | -525.1657 | -213.4431 | -460.2067 |
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