GENERAL INFO

Title: PhTeF4CF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215877
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C7H5F7Te
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: 0 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: -1236.14387967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6118 0.0073 -0.0033 5.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9460 -100.0576 -111.5272 0.2650 -0.3291 0.0403

JOB |

Energies

Energy Value Units
SCF Done: -1236.14387967 Eh
Zero-point correction 0.114304 Eh
Thermal correction to Energy 0.129824 Eh
Thermal correction to Enthalpy 0.130768 Eh
Thermal correction to Gibbs Free Energy 0.068888 Eh
Sum of electronic and zero-point Energies -1236.029576 Eh
Sum of electronic and thermal Energies -1236.014055 Eh
Sum of electronic and thermal Enthalpies -1236.013111 Eh
Sum of electronic and thermal Free Energies -1236.074992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6118 0.0073 -0.0033 5.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9460 -100.0576 -111.5272 0.2650 -0.3291 0.0403

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