GENERAL INFO

Title: TSD2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1176
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: H3O22W5Zr
Calculation type: Geometry optimization TS
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: -2044.02681979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8541 3.4163 5.0179 7.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.6289 -360.6652 -345.7154 12.6721 6.8959 8.6763

JOB |

Energies

Energy Value Units
SCF Done: -2044.02681979 Eh
Zero-point correction 0.105809 Eh
Thermal correction to Energy 0.137657 Eh
Thermal correction to Enthalpy 0.138602 Eh
Thermal correction to Gibbs Free Energy 0.046061 Eh
Sum of electronic and zero-point Energies -2043.921011 Eh
Sum of electronic and thermal Energies -2043.889162 Eh
Sum of electronic and thermal Enthalpies -2043.888218 Eh
Sum of electronic and thermal Free Energies -2043.980759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8541 3.4163 5.0179 7.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.6287 -360.6651 -345.7153 12.6721 6.8959 8.6763

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