GENERAL INFO

Title: atfmsCOO_Cs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33646
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C5H6CsF3O2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1062.86937164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7629 3.1078 9.1234 13.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3328 -91.1026 -58.7428 3.3781 43.7080 8.9419

JOB |

Energies

Energy Value Units
SCF Done: -1062.86937164 Eh
Zero-point correction 0.112660 Eh
Thermal correction to Energy 0.126778 Eh
Thermal correction to Enthalpy 0.127722 Eh
Thermal correction to Gibbs Free Energy 0.064858 Eh
Sum of electronic and zero-point Energies -1062.756711 Eh
Sum of electronic and thermal Energies -1062.742594 Eh
Sum of electronic and thermal Enthalpies -1062.741650 Eh
Sum of electronic and thermal Free Energies -1062.804514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7629 3.1078 9.1234 13.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3328 -91.1026 -58.7428 3.3781 43.7080 8.9419

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