GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3f ch3f-och3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33181
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6FO
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: -255.034885465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0153 1.2041 0.0632 3.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6570 -29.5648 -28.9568 1.5674 0.4438 -0.0668

JOB |

Energies

Energy Value Units
SCF Done: -255.034885465 Eh
Zero-point correction 0.076491 Eh
Thermal correction to Energy 0.083912 Eh
Thermal correction to Enthalpy 0.084856 Eh
Thermal correction to Gibbs Free Energy 0.043975 Eh
Sum of electronic and zero-point Energies -254.958395 Eh
Sum of electronic and thermal Energies -254.950973 Eh
Sum of electronic and thermal Enthalpies -254.950029 Eh
Sum of electronic and thermal Free Energies -254.990911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0153 1.2041 0.0632 3.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6570 -29.5648 -28.9568 1.5674 0.4438 -0.0668

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