GENERAL INFO
| Title: | /Mayer/UO2_2NO3_xH2O/UO2_H2O UO2_H2O |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10137 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Petrus, Enric |
| Formula: | H2N2O9U |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Pyridine |
| Eps= 12.978000 | |
| Eps(inf)= 2.278590 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1264.78178362 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1264.7817836 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.6489 | -0.0325 | -6.7371 | 6.7684 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -128.0719 | -101.7920 | -78.9853 | -5.1749 | 2.6487 | -0.3052 |
Report data
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