GENERAL INFO

Title: TS_Ad-Am
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1153
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: H6O40W10Zr2
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: -3787.53765781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8164 0.2917 0.5436 4.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-1326.5659 -692.8541 -668.2440 -34.5445 -34.0006 5.8701

JOB |

Energies

Energy Value Units
SCF Done: -3787.53765781 Eh
Zero-point correction 0.205872 Eh
Thermal correction to Energy 0.267964 Eh
Thermal correction to Enthalpy 0.268908 Eh
Thermal correction to Gibbs Free Energy 0.113508 Eh
Sum of electronic and zero-point Energies -3787.331785 Eh
Sum of electronic and thermal Energies -3787.269694 Eh
Sum of electronic and thermal Enthalpies -3787.268750 Eh
Sum of electronic and thermal Free Energies -3787.424150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8164 0.2917 0.5436 4.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-1326.5656 -692.8540 -668.2440 -34.5446 -34.0006 5.8701

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