GENERAL INFO
| Title: | /G09/UO2_OH_NO3_xH2O/UO2_3H2O UO2_3H2O |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/22023 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Petrus, Enric |
| Formula: | H7NO9U |
| 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: | -1213.17841720 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1213.1784172 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.4359 | -4.3633 | -1.1837 | 7.0703 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -111.4230 | -97.9462 | -75.8008 | 2.9339 | 8.7591 | -11.2505 |
Report data
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