GENERAL INFO

Title: TeF2CF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215869
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: CF5Te
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 C1 NOp 1

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: -804.860893842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6225 -0.0000 -4.3127 5.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0368 -52.3326 -49.7637 0.0000 -3.4434 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -804.860893842 Eh
Zero-point correction 0.018353 Eh
Thermal correction to Energy 0.026213 Eh
Thermal correction to Enthalpy 0.027157 Eh
Thermal correction to Gibbs Free Energy -0.016848 Eh
Sum of electronic and zero-point Energies -804.842541 Eh
Sum of electronic and thermal Energies -804.834681 Eh
Sum of electronic and thermal Enthalpies -804.833737 Eh
Sum of electronic and thermal Free Energies -804.877742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6225 -0.0000 -4.3127 5.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0368 -52.3326 -49.7637 0.0000 -3.4434 0.0000

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