GENERAL INFO

Title: TS_D2w
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1155
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: H5O23W5Zr
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: -2120.47717510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5493 6.6835 6.4681 11.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.6831 -347.2602 -352.3444 21.4787 7.3876 18.1889

JOB |

Energies

Energy Value Units
SCF Done: -2120.47717510 Eh
Zero-point correction 0.129150 Eh
Thermal correction to Energy 0.163108 Eh
Thermal correction to Enthalpy 0.164052 Eh
Thermal correction to Gibbs Free Energy 0.066344 Eh
Sum of electronic and zero-point Energies -2120.348025 Eh
Sum of electronic and thermal Energies -2120.314067 Eh
Sum of electronic and thermal Enthalpies -2120.313123 Eh
Sum of electronic and thermal Free Energies -2120.410831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5493 6.6835 6.4680 11.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.6831 -347.2603 -352.3444 21.4787 7.3875 18.1889

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