GENERAL INFO

Title: D-Zr_OH2Aq
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puiggalí I Jou, Jordi: Solé-Daura, Albert: Carbo, Jordi
Formula: H5O64P2W17Zr
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: -6704.81215184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-250.5010 -443.1557 -1112.4530 1223.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-3067.9324 -7083.7361 -38057.7185 -3253.2684 -8232.2140 -14748.8693

JOB |

Energies

Energy Value Units
SCF Done: -6704.81215107 Eh
Zero-point correction 0.290794 Eh
Thermal correction to Energy 0.390068 Eh
Thermal correction to Enthalpy 0.391012 Eh
Thermal correction to Gibbs Free Energy 0.167649 Eh
Sum of electronic and zero-point Energies -6704.521357 Eh
Sum of electronic and thermal Energies -6704.422083 Eh
Sum of electronic and thermal Enthalpies -6704.421139 Eh
Sum of electronic and thermal Free Energies -6704.644502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-250.5009 -443.1556 -1112.4530 1223.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-3067.9319 -7083.7360 -38057.7195 -3253.2674 -8232.2116 -14748.8690

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