GENERAL INFO

Title: /G09/G09_P1/UO2_NO3_2H2O UO2_NO3_2H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Petrus, Enric
Formula: H4NO7U
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 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: -1060.71341943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9466 -1.3119 -2.0974 8.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2327 -80.1520 -38.7093 -1.9387 -3.3274 2.0536

JOB |

Energies

Energy Value Units
SCF Done: -1060.71341943 Eh
Zero-point correction 0.069843 Eh
Thermal correction to Energy 0.082928 Eh
Thermal correction to Enthalpy 0.083872 Eh
Thermal correction to Gibbs Free Energy 0.029366 Eh
Sum of electronic and zero-point Energies -1060.643577 Eh
Sum of electronic and thermal Energies -1060.630491 Eh
Sum of electronic and thermal Enthalpies -1060.629547 Eh
Sum of electronic and thermal Free Energies -1060.684054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9466 -1.3119 -2.0975 8.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2327 -80.1520 -38.7093 -1.9387 -3.3274 2.0536

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