GENERAL INFO

Title: Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446498
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H8CsF7O
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: -1066.34018062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9745 6.0011 8.1958 10.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5511 -105.0338 -120.8572 -7.7356 2.5815 6.5808

JOB |

Energies

Energy Value Units
SCF Done: -1066.34018062 Eh
Zero-point correction 0.155232 Eh
Thermal correction to Energy 0.172703 Eh
Thermal correction to Enthalpy 0.173647 Eh
Thermal correction to Gibbs Free Energy 0.103609 Eh
Sum of electronic and zero-point Energies -1066.184948 Eh
Sum of electronic and thermal Energies -1066.167478 Eh
Sum of electronic and thermal Enthalpies -1066.166534 Eh
Sum of electronic and thermal Free Energies -1066.236572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9745 6.0011 8.1958 10.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5511 -105.0338 -120.8572 -7.7356 2.5815 6.5808

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