GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cf3 ch3cf3_i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32963
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3F3I
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

Full point group
Full point group C1 NOp 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: -389.263081460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3659 -0.0543 -0.0429 8.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5142 -55.3514 -55.3487 -0.0887 -0.0706 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -389.263081460 Eh
Zero-point correction 0.051815 Eh
Thermal correction to Energy 0.059340 Eh
Thermal correction to Enthalpy 0.060284 Eh
Thermal correction to Gibbs Free Energy 0.012928 Eh
Sum of electronic and zero-point Energies -389.211266 Eh
Sum of electronic and thermal Energies -389.203741 Eh
Sum of electronic and thermal Enthalpies -389.202797 Eh
Sum of electronic and thermal Free Energies -389.250153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3659 -0.0543 -0.0429 8.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5143 -55.3514 -55.3487 -0.0887 -0.0706 0.0010

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