GENERAL INFO

Title: Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446433
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C8H13CsF4O2
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: -883.037856688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3072 8.5675 8.5202 12.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7761 -103.7064 -116.4867 -5.0692 -13.2894 -7.7073

JOB |

Energies

Energy Value Units
SCF Done: -883.037856688 Eh
Zero-point correction 0.210972 Eh
Thermal correction to Energy 0.229100 Eh
Thermal correction to Enthalpy 0.230044 Eh
Thermal correction to Gibbs Free Energy 0.159139 Eh
Sum of electronic and zero-point Energies -882.826885 Eh
Sum of electronic and thermal Energies -882.808757 Eh
Sum of electronic and thermal Enthalpies -882.807813 Eh
Sum of electronic and thermal Free Energies -882.878718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3072 8.5675 8.5202 12.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7761 -103.7064 -116.4866 -5.0692 -13.2894 -7.7073

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