GENERAL INFO

Title: DH_ZrOH
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puiggalí I Jou, Jordi: Solé-Daura, Albert: Carbo, Jordi
Formula: H2O62P2W17Zr
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: -6552.39388851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-211.6305 -377.0210 -953.4406 1046.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-2693.5445 -6115.6272 -32721.8336 -2734.9935 -6963.2078 -12560.0119

JOB |

Energies

Energy Value Units
SCF Done: -6552.39388771 Eh
Zero-point correction 0.250569 Eh
Thermal correction to Energy 0.345714 Eh
Thermal correction to Enthalpy 0.346659 Eh
Thermal correction to Gibbs Free Energy 0.131308 Eh
Sum of electronic and zero-point Energies -6552.143319 Eh
Sum of electronic and thermal Energies -6552.048173 Eh
Sum of electronic and thermal Enthalpies -6552.047229 Eh
Sum of electronic and thermal Free Energies -6552.262579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-211.6304 -377.0210 -953.4406 1046.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-2693.5445 -6115.6294 -32721.8349 -2734.9925 -6963.2055 -12560.0131

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