GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cf3 ch3cf3_cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32966
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3F6
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: -715.521837374

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6626 -0.1935 0.3351 10.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3823 -56.2288 -56.2200 0.0467 -0.0327 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -715.521837374
Zero-point correction 0.061053 Eh
Thermal correction to Energy 0.071925 Eh
Thermal correction to Enthalpy 0.072869 Eh
Thermal correction to Gibbs Free Energy 0.018457 Eh
Sum of electronic and zero-point Energies -715.460784 Eh
Sum of electronic and thermal Energies -715.449912 Eh
Sum of electronic and thermal Enthalpies -715.448968 Eh
Sum of electronic and thermal Free Energies -715.503380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6626 -0.1935 0.3351 10.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3823 -56.2288 -56.2200 0.0467 -0.0327 -0.0035

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