GENERAL INFO

Title: D-Zr_OH_Aq_2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puiggalí I Jou, Jordi: Solé-Daura, Albert: Carbo, Jordi
Formula: H6O126P4W34Zr2
Calculation type: Geometry optimization Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -13256.7353720 Eh
Zero-point correction 0.533758 Eh
Thermal correction to Energy 0.727202 Eh
Thermal correction to Enthalpy 0.728146 Eh
Thermal correction to Gibbs Free Energy 0.319820 Eh
Sum of electronic and zero-point Energies -13256.201614 Eh
Sum of electronic and thermal Energies -13256.008170 Eh
Sum of electronic and thermal Enthalpies -13256.007226 Eh
Sum of electronic and thermal Free Energies -13256.415552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-523.0232 -757.8109 -1731.6008 1961.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-6485.6015 -11296.5114 -50730.5793 -5729.4606 -13122.7889 -20588.2965

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