GENERAL INFO

Title: TS_E-F
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1168
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: H4O41W10Zr2
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: -3861.35043405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-198.3474 -367.8295 4.2993 417.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-2354.6642 -5419.9266 -969.3151 -2430.2783 321.4090 -34.8705

JOB |

Energies

Energy Value Units
SCF Done: -3861.35043405 Eh
Zero-point correction 0.187214 Eh
Thermal correction to Energy 0.248575 Eh
Thermal correction to Enthalpy 0.249520 Eh
Thermal correction to Gibbs Free Energy 0.095289 Eh
Sum of electronic and zero-point Energies -3861.163220 Eh
Sum of electronic and thermal Energies -3861.101859 Eh
Sum of electronic and thermal Enthalpies -3861.100914 Eh
Sum of electronic and thermal Free Energies -3861.255145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-198.3474 -367.8295 4.2993 417.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-2354.6642 -5419.9259 -969.3152 -2430.2780 321.4094 -34.8699

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