GENERAL INFO

Title: Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446184
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H10CsF4NO3
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: -973.060479941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4267 8.8100 11.6487 14.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7392 -105.0062 -155.3721 -3.6820 10.7076 -7.9020

JOB |

Energies

Energy Value Units
SCF Done: -973.060479941 Eh
Zero-point correction 0.181721 Eh
Thermal correction to Energy 0.199715 Eh
Thermal correction to Enthalpy 0.200659 Eh
Thermal correction to Gibbs Free Energy 0.129182 Eh
Sum of electronic and zero-point Energies -972.878759 Eh
Sum of electronic and thermal Energies -972.860765 Eh
Sum of electronic and thermal Enthalpies -972.859821 Eh
Sum of electronic and thermal Free Energies -972.931298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4267 8.8100 11.6487 14.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7392 -105.0062 -155.3721 -3.6819 10.7077 -7.9020

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