GENERAL INFO

Title: TeF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216384
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: F3Te
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group CS NOp 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -567.221194950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7009 0.0064 0.0000 4.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7652 -36.3446 -36.3447 -0.0003 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -567.221194950 Eh
Zero-point correction 0.006603 Eh
Thermal correction to Energy 0.011251 Eh
Thermal correction to Enthalpy 0.012195 Eh
Thermal correction to Gibbs Free Energy -0.022765 Eh
Sum of electronic and zero-point Energies -567.214592 Eh
Sum of electronic and thermal Energies -567.209944 Eh
Sum of electronic and thermal Enthalpies -567.209000 Eh
Sum of electronic and thermal Free Energies -567.243960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7009 0.0064 -0.0000 4.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7652 -36.3446 -36.3447 -0.0003 0.0000 -0.0000

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