GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3i ch3i-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32877
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

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: -389.145880687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2045 0.0432 -0.9916 4.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4649 -55.6325 -55.5481 0.3308 1.5183 0.0346

JOB |

Energies

Energy Value Units
SCF Done: -389.145880687 Eh
Zero-point correction 0.046322 Eh
Thermal correction to Energy 0.055311 Eh
Thermal correction to Enthalpy 0.056255 Eh
Thermal correction to Gibbs Free Energy 0.007107 Eh
Sum of electronic and zero-point Energies -389.099559 Eh
Sum of electronic and thermal Energies -389.090570 Eh
Sum of electronic and thermal Enthalpies -389.089626 Eh
Sum of electronic and thermal Free Energies -389.138774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2045 0.0432 -0.9916 4.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4649 -55.6325 -55.5481 0.3308 1.5183 0.0346

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