GENERAL INFO

Title: Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446411
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C8H11CsF6O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -1081.62040149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7968 2.6355 11.7505 12.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4158 -118.7304 -117.2907 0.3014 -25.4106 -5.4268

JOB |

Energies

Energy Value Units
SCF Done: -1081.62040149 Eh
Zero-point correction 0.194008 Eh
Thermal correction to Energy 0.213411 Eh
Thermal correction to Enthalpy 0.214356 Eh
Thermal correction to Gibbs Free Energy 0.141057 Eh
Sum of electronic and zero-point Energies -1081.426393 Eh
Sum of electronic and thermal Energies -1081.406990 Eh
Sum of electronic and thermal Enthalpies -1081.406046 Eh
Sum of electronic and thermal Free Energies -1081.479345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7968 2.6354 11.7505 12.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4157 -118.7304 -117.2907 0.3014 -25.4106 -5.4268

Report data Creative Commons License
This HTML file Creative Commons License