GENERAL INFO

Title: DHZr_OH_Aq
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3799
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: -6628.83432542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-217.0368 -382.8932 -956.9943 1053.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-2784.6513 -6267.1677 -32948.5241 -2840.5184 -7136.7757 -12764.5296

JOB |

Energies

Energy Value Units
SCF Done: -6628.83432542 Eh
Zero-point correction 0.276151 Eh
Thermal correction to Energy 0.373850 Eh
Thermal correction to Enthalpy 0.374794 Eh
Thermal correction to Gibbs Free Energy 0.154588 Eh
Sum of electronic and zero-point Energies -6628.558175 Eh
Sum of electronic and thermal Energies -6628.460475 Eh
Sum of electronic and thermal Enthalpies -6628.459531 Eh
Sum of electronic and thermal Free Energies -6628.679738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-217.0368 -382.8932 -956.9943 1053.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-2784.6511 -6267.1665 -32948.5246 -2840.5181 -7136.7758 -12764.5287

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