GENERAL INFO

Title: Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446444
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C8H15CsF2O2
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: -684.462514435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2361 6.0561 10.2569 12.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8398 -92.5388 -106.6267 -5.1744 -20.4889 -8.9110

JOB |

Energies

Energy Value Units
SCF Done: -684.462514435 Eh
Zero-point correction 0.226553 Eh
Thermal correction to Energy 0.243173 Eh
Thermal correction to Enthalpy 0.244117 Eh
Thermal correction to Gibbs Free Energy 0.177738 Eh
Sum of electronic and zero-point Energies -684.235962 Eh
Sum of electronic and thermal Energies -684.219341 Eh
Sum of electronic and thermal Enthalpies -684.218397 Eh
Sum of electronic and thermal Free Energies -684.284777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2361 6.0560 10.2569 12.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8398 -92.5389 -106.6267 -5.1744 -20.4889 -8.9109

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