GENERAL INFO

Title: PhTeF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215876
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C6H5F5Te
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 C2 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: -998.499913279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -7.9545 7.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6320 -89.4041 -73.1573 -5.7462 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -998.499913279 Eh
Zero-point correction 0.102947 Eh
Thermal correction to Energy 0.115061 Eh
Thermal correction to Enthalpy 0.116006 Eh
Thermal correction to Gibbs Free Energy 0.064195 Eh
Sum of electronic and zero-point Energies -998.396966 Eh
Sum of electronic and thermal Energies -998.384852 Eh
Sum of electronic and thermal Enthalpies -998.383908 Eh
Sum of electronic and thermal Free Energies -998.435718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -7.9545 7.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6320 -89.4041 -73.1573 -5.7462 -0.0000 0.0000

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