GENERAL INFO

Title: Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446239
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H9CsF6O
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: -967.062059237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7787 1.9751 10.9614 11.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6456 -106.4097 -100.5787 -4.6157 -23.1406 4.9312

JOB |

Energies

Energy Value Units
SCF Done: -967.062059237 Eh
Zero-point correction 0.160990 Eh
Thermal correction to Energy 0.177886 Eh
Thermal correction to Enthalpy 0.178830 Eh
Thermal correction to Gibbs Free Energy 0.111651 Eh
Sum of electronic and zero-point Energies -966.901070 Eh
Sum of electronic and thermal Energies -966.884173 Eh
Sum of electronic and thermal Enthalpies -966.883229 Eh
Sum of electronic and thermal Free Energies -966.950408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7787 1.9751 10.9614 11.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6455 -106.4097 -100.5787 -4.6157 -23.1406 4.9312

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