GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cf3 ch3cf3-Ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32958
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H10F3O3S
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: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1272.80224372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.9563 2.6295 -3.2786 17.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3732 -107.8197 -115.7110 -14.4097 2.5388 0.6938

JOB |

Energies

Energy Value Units
SCF Done: -1272.80224372 Eh
Zero-point correction 0.182684 Eh
Thermal correction to Energy 0.199728 Eh
Thermal correction to Enthalpy 0.200672 Eh
Thermal correction to Gibbs Free Energy 0.132526 Eh
Sum of electronic and zero-point Energies -1272.619559 Eh
Sum of electronic and thermal Energies -1272.602516 Eh
Sum of electronic and thermal Enthalpies -1272.601571 Eh
Sum of electronic and thermal Free Energies -1272.669718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.9563 2.6295 -3.2786 17.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3732 -107.8197 -115.7110 -14.4097 2.5388 0.6938

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