GENERAL INFO

Title: /G09/G09_P1/UO2_OH_NO3_H2O UO2_OH_NO3_H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Petrus, Enric
Formula: H3NO7U
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: -1060.29703069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8065 3.6334 -2.6837 11.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8310 -77.0006 -88.0343 -8.6671 5.7747 0.2659

JOB |

Energies

Energy Value Units
SCF Done: -1060.29703069 Eh
Zero-point correction 0.057797 Eh
Thermal correction to Energy 0.070192 Eh
Thermal correction to Enthalpy 0.071136 Eh
Thermal correction to Gibbs Free Energy 0.018191 Eh
Sum of electronic and zero-point Energies -1060.239234 Eh
Sum of electronic and thermal Energies -1060.226839 Eh
Sum of electronic and thermal Enthalpies -1060.225895 Eh
Sum of electronic and thermal Free Energies -1060.278840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8065 3.6334 -2.6836 11.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8310 -77.0006 -88.0343 -8.6671 5.7747 0.2659

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