GENERAL INFO

Title: TS_F_-G
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1165
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: H2O40W10Zr2
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: -6 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: -3784.89882048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-179.7378 -359.1741 -8.8850 401.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-2077.1127 -5173.3814 -1010.8564 -2179.4841 248.7351 -183.8310

JOB |

Energies

Energy Value Units
SCF Done: -3784.89882048 Eh
Zero-point correction 0.163193 Eh
Thermal correction to Energy 0.222152 Eh
Thermal correction to Enthalpy 0.223096 Eh
Thermal correction to Gibbs Free Energy 0.073456 Eh
Sum of electronic and zero-point Energies -3784.735627 Eh
Sum of electronic and thermal Energies -3784.676669 Eh
Sum of electronic and thermal Enthalpies -3784.675725 Eh
Sum of electronic and thermal Free Energies -3784.825364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-179.7378 -359.1741 -8.8850 401.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-2077.1128 -5173.3822 -1010.8564 -2179.4846 248.7347 -183.8315

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