GENERAL INFO

Title: Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446249
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H11CsF4O
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: -768.479736211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3711 7.2968 7.1793 11.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3172 -92.5145 -96.9282 -6.7670 -10.9796 -0.6033

JOB |

Energies

Energy Value Units
SCF Done: -768.479736211 Eh
Zero-point correction 0.177979 Eh
Thermal correction to Energy 0.193585 Eh
Thermal correction to Enthalpy 0.194529 Eh
Thermal correction to Gibbs Free Energy 0.130394 Eh
Sum of electronic and zero-point Energies -768.301758 Eh
Sum of electronic and thermal Energies -768.286151 Eh
Sum of electronic and thermal Enthalpies -768.285207 Eh
Sum of electronic and thermal Free Energies -768.349343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3711 7.2968 7.1793 11.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3172 -92.5145 -96.9282 -6.7670 -10.9796 -0.6033

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