GENERAL INFO
| Title: | /G09/UO2_2NO3_xH2O/UO2_3H2O UO2_3H2O |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/22037 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Petrus, Enric |
| Formula: | H6N2O11U |
| 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: | -1417.66262734 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1417.6626273 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.6446 | 0.9988 | 0.9554 | 2.1483 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -145.0844 | -107.6783 | -89.0782 | -13.9429 | -8.9190 | 1.0528 |
Report data
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