GENERAL INFO

Title: D-Zr_OH_Aq
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puiggalí I Jou, Jordi: Solé-Daura, Albert: Carbo, Jordi
Formula: H3O63P2W17Zr
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: -7 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: -6628.37432978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-252.7229 -446.9785 -1109.7764 1222.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-3093.0680 -7167.9945 -37883.2079 -3312.3293 -8261.7248 -14815.6741

JOB |

Energies

Energy Value Units
SCF Done: -6628.37432977 Eh
Zero-point correction 0.264799 Eh
Thermal correction to Energy 0.361713 Eh
Thermal correction to Enthalpy 0.362657 Eh
Thermal correction to Gibbs Free Energy 0.143397 Eh
Sum of electronic and zero-point Energies -6628.109530 Eh
Sum of electronic and thermal Energies -6628.012617 Eh
Sum of electronic and thermal Enthalpies -6628.011673 Eh
Sum of electronic and thermal Free Energies -6628.230933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-252.7229 -446.9786 -1109.7764 1222.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-3093.0684 -7167.9961 -37883.2085 -3312.3297 -8261.7250 -14815.6759

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