GENERAL INFO

Title: TS_B_-D
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1180
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: -2043.98563179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5653 5.2488 -0.9753 5.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.7763 -333.5574 -357.2799 14.9929 -1.7867 -3.6155

JOB |

Energies

Energy Value Units
SCF Done: -2043.98563179 Eh
Zero-point correction 0.106274 Eh
Thermal correction to Energy 0.138004 Eh
Thermal correction to Enthalpy 0.138948 Eh
Thermal correction to Gibbs Free Energy 0.047195 Eh
Sum of electronic and zero-point Energies -2043.879358 Eh
Sum of electronic and thermal Energies -2043.847628 Eh
Sum of electronic and thermal Enthalpies -2043.846684 Eh
Sum of electronic and thermal Free Energies -2043.938437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5653 5.2488 -0.9753 5.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.7763 -333.5574 -357.2799 14.9929 -1.7867 -3.6155

Report data Creative Commons License
This HTML file Creative Commons License