GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cf3 ch3cf3_cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32965
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

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: -838.093577637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7559 0.4029 0.0009 15.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6433 -46.3716 -46.4201 -0.0891 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -838.093577637 Eh
Zero-point correction 0.051947 Eh
Thermal correction to Energy 0.059387 Eh
Thermal correction to Enthalpy 0.060331 Eh
Thermal correction to Gibbs Free Energy 0.015744 Eh
Sum of electronic and zero-point Energies -838.041631 Eh
Sum of electronic and thermal Energies -838.034191 Eh
Sum of electronic and thermal Enthalpies -838.033246 Eh
Sum of electronic and thermal Free Energies -838.077833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7559 0.4029 0.0009 15.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6433 -46.3716 -46.4201 -0.0891 0.0002 0.0002

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