GENERAL INFO

Title: TS_G1
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1163
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: -3784.91955237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-185.4899 -369.1521 3.9920 413.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-2169.9886 -5437.7342 -994.5342 -2289.4407 335.4199 -44.5053

JOB |

Energies

Energy Value Units
SCF Done: -3784.91955237 Eh
Zero-point correction 0.162360 Eh
Thermal correction to Energy 0.221984 Eh
Thermal correction to Enthalpy 0.222928 Eh
Thermal correction to Gibbs Free Energy 0.071556 Eh
Sum of electronic and zero-point Energies -3784.757193 Eh
Sum of electronic and thermal Energies -3784.697569 Eh
Sum of electronic and thermal Enthalpies -3784.696625 Eh
Sum of electronic and thermal Free Energies -3784.847997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-185.4899 -369.1521 3.9920 413.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-2169.9883 -5437.7341 -994.5340 -2289.4407 335.4198 -44.5053

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