GENERAL INFO

Title: B
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1187
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
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: -1892.45553523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2283 6.5189 5.7605 8.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.5525 -309.7421 -340.7430 -7.2947 -0.0241 4.1989

JOB |

Energies

Energy Value Units
SCF Done: -1892.45553523 Eh
Zero-point correction 0.081754 Eh
Thermal correction to Energy 0.110828 Eh
Thermal correction to Enthalpy 0.111772 Eh
Thermal correction to Gibbs Free Energy 0.024858 Eh
Sum of electronic and zero-point Energies -1892.373781 Eh
Sum of electronic and thermal Energies -1892.344707 Eh
Sum of electronic and thermal Enthalpies -1892.343763 Eh
Sum of electronic and thermal Free Energies -1892.430677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2283 6.5189 5.7605 8.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.5525 -309.7421 -340.7430 -7.2947 -0.0241 4.1989

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