GENERAL INFO

Title: dimer_Zr-(OH)2-Zr
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/795
Program: Gaussian 09 EM64L-G09RevA.02
Author: Solé-Daura, Albert
Formula: H2O38W10Zr2
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: -6 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -3634.68429422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-187.6632 -368.2393 -0.0871 413.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-2176.7212 -5401.1934 -985.8457 -2318.4512 303.9537 -85.0973

JOB |

Energies

Energy Value Units
SCF Done: -3634.68429422 Eh
Zero-point correction 0.157020 Eh
Thermal correction to Energy 0.214537 Eh
Thermal correction to Enthalpy 0.215481 Eh
Thermal correction to Gibbs Free Energy 0.068482 Eh
Sum of electronic and zero-point Energies -3634.527274 Eh
Sum of electronic and thermal Energies -3634.469757 Eh
Sum of electronic and thermal Enthalpies -3634.468813 Eh
Sum of electronic and thermal Free Energies -3634.615812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-187.6632 -368.2393 -0.0872 413.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-2176.7214 -5401.1930 -985.8457 -2318.4513 303.9536 -85.0975

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