GENERAL INFO

Title: D_ZrOH_2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puiggalí I Jou, Jordi: Solé-Daura, Albert: Carbo, Jordi
Formula: H2O124P4W34Zr2
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: -14 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -13103.8638967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-528.4405 -758.4756 -1730.2808 1961.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-6547.0408 -11314.2893 -50671.9898 -5798.2136 -13240.5601 -20653.4081

JOB |

Energies

Energy Value Units
SCF Done: -13103.8638968 Eh
Zero-point correction 0.483207 Eh
Thermal correction to Energy 0.672338 Eh
Thermal correction to Enthalpy 0.673282 Eh
Thermal correction to Gibbs Free Energy 0.270349 Eh
Sum of electronic and zero-point Energies -13103.380690 Eh
Sum of electronic and thermal Energies -13103.191559 Eh
Sum of electronic and thermal Enthalpies -13103.190615 Eh
Sum of electronic and thermal Free Energies -13103.593547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-528.4405 -758.4755 -1730.2809 1961.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-6547.0415 -11314.2889 -50671.9922 -5798.2135 -13240.5608 -20653.4071

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