GENERAL INFO

Title: Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446478
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H6CsF9O
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: -1264.92151884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2754 1.6541 12.0749 12.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7543 -118.4478 -127.2747 -7.3576 -8.0791 12.9083

JOB |

Energies

Energy Value Units
SCF Done: -1264.92151884 Eh
Zero-point correction 0.138147 Eh
Thermal correction to Energy 0.156960 Eh
Thermal correction to Enthalpy 0.157904 Eh
Thermal correction to Gibbs Free Energy 0.084991 Eh
Sum of electronic and zero-point Energies -1264.783372 Eh
Sum of electronic and thermal Energies -1264.764559 Eh
Sum of electronic and thermal Enthalpies -1264.763615 Eh
Sum of electronic and thermal Free Energies -1264.836528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2754 1.6541 12.0749 12.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7543 -118.4478 -127.2747 -7.3576 -8.0791 12.9083

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