GENERAL INFO

Title: /G09/G09_P1/UO2_2NO3_2H2O UO2_2NO3_2H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Petrus, Enric
Formula: H4N2O10U
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: 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: -1341.24131439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.0039 -0.0023 0.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8134 -74.6658 -111.6936 2.4570 4.7812 -8.4693

JOB |

Energies

Energy Value Units
SCF Done: -1341.24131439 Eh
Zero-point correction 0.085642 Eh
Thermal correction to Energy 0.103466 Eh
Thermal correction to Enthalpy 0.104410 Eh
Thermal correction to Gibbs Free Energy 0.039103 Eh
Sum of electronic and zero-point Energies -1341.155673 Eh
Sum of electronic and thermal Energies -1341.137849 Eh
Sum of electronic and thermal Enthalpies -1341.136904 Eh
Sum of electronic and thermal Free Energies -1341.202211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.0039 -0.0023 0.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8134 -74.6658 -111.6936 2.4570 4.7812 -8.4693

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