GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3f ch3f-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33177
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3F4
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: -477.624407430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8083 -0.0951 -0.4647 3.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6321 -38.8516 -38.6380 0.2169 1.5991 0.0103

JOB |

Energies

Energy Value Units
SCF Done: -477.624407430 Eh
Zero-point correction 0.048747 Eh
Thermal correction to Energy 0.057492 Eh
Thermal correction to Enthalpy 0.058436 Eh
Thermal correction to Gibbs Free Energy 0.011503 Eh
Sum of electronic and zero-point Energies -477.575660 Eh
Sum of electronic and thermal Energies -477.566916 Eh
Sum of electronic and thermal Enthalpies -477.565972 Eh
Sum of electronic and thermal Free Energies -477.612904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8083 -0.0951 -0.4647 3.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6321 -38.8516 -38.6380 0.2169 1.5991 0.0103

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