GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cl ch3cl-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32834
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3ClF3
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: -837.986215816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4480 0.0695 0.5309 6.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4131 -47.2234 -47.0208 0.2456 1.7824 0.0158

JOB |

Energies

Energy Value Units
SCF Done: -837.986215816 Eh
Zero-point correction 0.047365 Eh
Thermal correction to Energy 0.056261 Eh
Thermal correction to Enthalpy 0.057205 Eh
Thermal correction to Gibbs Free Energy 0.009705 Eh
Sum of electronic and zero-point Energies -837.938851 Eh
Sum of electronic and thermal Energies -837.929955 Eh
Sum of electronic and thermal Enthalpies -837.929010 Eh
Sum of electronic and thermal Free Energies -837.976510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4480 0.0695 0.5309 6.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4131 -47.2233 -47.0208 0.2456 1.7824 0.0158

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