GENERAL INFO

Title: D-Zr_2Aq
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puiggalí I Jou, Jordi: Solé-Daura, Albert: Carbo, Jordi
Formula: H4O63P2W17Zr
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: -6628.83423557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-212.0110 -383.9289 -976.2920 1070.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-2723.5689 -6320.3436 -34086.4655 -2781.5066 -7140.2984 -13052.2537

JOB |

Energies

Energy Value Units
SCF Done: -6628.83423557 Eh
Zero-point correction 0.277791 Eh
Thermal correction to Energy 0.375098 Eh
Thermal correction to Enthalpy 0.376042 Eh
Thermal correction to Gibbs Free Energy 0.156704 Eh
Sum of electronic and zero-point Energies -6628.556444 Eh
Sum of electronic and thermal Energies -6628.459137 Eh
Sum of electronic and thermal Enthalpies -6628.458193 Eh
Sum of electronic and thermal Free Energies -6628.677532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-212.0109 -383.9289 -976.2920 1070.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-2723.5687 -6320.3439 -34086.4656 -2781.5065 -7140.2980 -13052.2540

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