GENERAL INFO
| Title: | /AsqJ_cluster_models cluster_P-b_OH |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/461 |
| 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 = 6.0057Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.9723 | -9.8333 | -3.8268 | 10.9623 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -517.0834 | -973.2760 | -486.1118 | -479.4372 | -246.7880 | -450.1034 |
JOB |
Energies
Spin
S^2
S**2 before annihilation = 6.0057Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8560 | -10.6641 | -4.6437 | 11.7785 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -389.8676 | -1071.8965 | -547.0423 | -456.1067 | -271.1713 | -537.0398 |
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