GENERAL INFO

Title: Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446465
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H12CsF3O
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: -669.202591178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4258 0.6606 10.0209 10.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7313 -89.1079 -107.3571 -2.7931 6.6465 9.0620

JOB |

Energies

Energy Value Units
SCF Done: -669.202591178 Eh
Zero-point correction 0.184597 Eh
Thermal correction to Energy 0.199063 Eh
Thermal correction to Enthalpy 0.200007 Eh
Thermal correction to Gibbs Free Energy 0.138763 Eh
Sum of electronic and zero-point Energies -669.017994 Eh
Sum of electronic and thermal Energies -669.003528 Eh
Sum of electronic and thermal Enthalpies -669.002584 Eh
Sum of electronic and thermal Free Energies -669.063829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4258 0.6606 10.0209 10.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7313 -89.1079 -107.3571 -2.7931 6.6465 9.0620

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