GENERAL INFO

Title: DH_Zr_OH_2Aq
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puiggalí I Jou, Jordi: Solé-Daura, Albert: Carbo, Jordi
Formula: H6O64P2W17Zr
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 (using non-symmetric T matrix)
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -6705.27565384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-214.4948 -379.0605 -958.9773 1053.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-2755.1903 -6180.5783 -33079.6192 -2777.5657 -7091.7038 -12687.5573

JOB |

Energies

Energy Value Units
SCF Done: -6705.27565364 Eh
Zero-point correction 0.302430 Eh
Thermal correction to Energy 0.402403 Eh
Thermal correction to Enthalpy 0.403347 Eh
Thermal correction to Gibbs Free Energy 0.178813 Eh
Sum of electronic and zero-point Energies -6704.973224 Eh
Sum of electronic and thermal Energies -6704.873251 Eh
Sum of electronic and thermal Enthalpies -6704.872307 Eh
Sum of electronic and thermal Free Energies -6705.096841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-214.4948 -379.0605 -958.9774 1053.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-2755.1915 -6180.5796 -33079.6238 -2777.5661 -7091.7049 -12687.5589

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