GENERAL INFO

Title: Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446312
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H14CsF2NO
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: -625.271464230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8497 6.1010 9.0365 11.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3787 -88.2818 -85.1216 -3.2469 -17.8466 -9.1919

JOB |

Energies

Energy Value Units
SCF Done: -625.271464230 Eh
Zero-point correction 0.211464 Eh
Thermal correction to Energy 0.226767 Eh
Thermal correction to Enthalpy 0.227711 Eh
Thermal correction to Gibbs Free Energy 0.165158 Eh
Sum of electronic and zero-point Energies -625.060000 Eh
Sum of electronic and thermal Energies -625.044697 Eh
Sum of electronic and thermal Enthalpies -625.043753 Eh
Sum of electronic and thermal Free Energies -625.106307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8497 6.1011 9.0365 11.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3787 -88.2818 -85.1216 -3.2469 -17.8466 -9.1919

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