GENERAL INFO

Title: Zr-peroxo_(C)
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/809
Program: Gaussian 09 EM64L-G09RevA.02
Author: Solé-Daura, Albert
Formula: HO20W5Zr
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: -3 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1892.45386417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4757 -3.0302 5.4349 7.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.2550 -356.0029 -333.1772 -15.4124 -2.5719 1.9825

JOB |

Energies

Energy Value Units
SCF Done: -1892.45386417 Eh
Zero-point correction 0.080692 Eh
Thermal correction to Energy 0.110077 Eh
Thermal correction to Enthalpy 0.111021 Eh
Thermal correction to Gibbs Free Energy 0.023625 Eh
Sum of electronic and zero-point Energies -1892.373172 Eh
Sum of electronic and thermal Energies -1892.343787 Eh
Sum of electronic and thermal Enthalpies -1892.342843 Eh
Sum of electronic and thermal Free Energies -1892.430239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4757 -3.0302 5.4350 7.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.2550 -356.0030 -333.1772 -15.4124 -2.5719 1.9825

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