GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3br ch3br-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32860
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3BrF3
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: -390.934196746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9029 -0.0028 -0.8533 3.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8740 -50.2083 -50.0876 0.3163 1.6170 0.0294

JOB |

Energies

Energy Value Units
SCF Done: -390.934196746 Eh
Zero-point correction 0.046934 Eh
Thermal correction to Energy 0.055838 Eh
Thermal correction to Enthalpy 0.056782 Eh
Thermal correction to Gibbs Free Energy 0.008647 Eh
Sum of electronic and zero-point Energies -390.887263 Eh
Sum of electronic and thermal Energies -390.878359 Eh
Sum of electronic and thermal Enthalpies -390.877415 Eh
Sum of electronic and thermal Free Energies -390.925550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9029 -0.0028 -0.8533 3.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8739 -50.2083 -50.0876 0.3163 1.6170 0.0294

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