GENERAL INFO

Title: Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446378
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C8H12CsF2NO
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: -662.178946785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8747 6.4808 13.1863 14.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0545 -90.2860 -142.5334 -2.7561 10.1277 -12.4322

JOB |

Energies

Energy Value Units
SCF Done: -662.178946785 Eh
Zero-point correction 0.193003 Eh
Thermal correction to Energy 0.208686 Eh
Thermal correction to Enthalpy 0.209630 Eh
Thermal correction to Gibbs Free Energy 0.145229 Eh
Sum of electronic and zero-point Energies -661.985944 Eh
Sum of electronic and thermal Energies -661.970261 Eh
Sum of electronic and thermal Enthalpies -661.969317 Eh
Sum of electronic and thermal Free Energies -662.033718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8747 6.4808 13.1862 14.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0544 -90.2860 -142.5333 -2.7562 10.1276 -12.4322

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