GENERAL INFO

Title: /radicals Te2Pr2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337218
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C6H14Te2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -253.351650912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0004 2.3906 2.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5314 -82.7601 -88.3993 0.2161 -0.0001 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -253.351650912 Eh
Zero-point correction 0.188597 Eh
Thermal correction to Energy 0.201657 Eh
Thermal correction to Enthalpy 0.202601 Eh
Thermal correction to Gibbs Free Energy 0.144052 Eh
Sum of electronic and zero-point Energies -253.163054 Eh
Sum of electronic and thermal Energies -253.149994 Eh
Sum of electronic and thermal Enthalpies -253.149050 Eh
Sum of electronic and thermal Free Energies -253.207599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0004 2.3906 2.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5314 -82.7601 -88.3993 0.2161 -0.0001 0.0010

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