GENERAL INFO

Title: D_Zr_3Aq
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3792
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: -6705.27772868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-210.1485 -383.7963 -978.2717 1071.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-2702.5252 -6322.6630 -34214.8635 -2765.4221 -7106.4301 -13071.6805

JOB |

Energies

Energy Value Units
SCF Done: -6705.27772809 Eh
Zero-point correction 0.303419 Eh
Thermal correction to Energy 0.403220 Eh
Thermal correction to Enthalpy 0.404164 Eh
Thermal correction to Gibbs Free Energy 0.180393 Eh
Sum of electronic and zero-point Energies -6704.974309 Eh
Sum of electronic and thermal Energies -6704.874508 Eh
Sum of electronic and thermal Enthalpies -6704.873564 Eh
Sum of electronic and thermal Free Energies -6705.097335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-210.1485 -383.7963 -978.2717 1071.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-2702.5256 -6322.6633 -34214.8621 -2765.4222 -7106.4303 -13071.6800

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