GENERAL INFO

Title: TS_C_-D
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1181
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: -2043.99068582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5806 5.0048 -0.8667 5.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.7729 -323.3110 -360.1245 5.4818 -10.2354 -3.6243

JOB |

Energies

Energy Value Units
SCF Done: -2043.99068582 Eh
Zero-point correction 0.107983 Eh
Thermal correction to Energy 0.139751 Eh
Thermal correction to Enthalpy 0.140695 Eh
Thermal correction to Gibbs Free Energy 0.048239 Eh
Sum of electronic and zero-point Energies -2043.882703 Eh
Sum of electronic and thermal Energies -2043.850935 Eh
Sum of electronic and thermal Enthalpies -2043.849991 Eh
Sum of electronic and thermal Free Energies -2043.942446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5806 5.0048 -0.8667 5.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.7729 -323.3109 -360.1245 5.4818 -10.2353 -3.6242

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