GENERAL INFO

Title: /DCM/ch3-EG_LG_DCM ch3cf3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32802
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3F3
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: 0 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: -377.691673952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1536 -0.0013 -0.0005 3.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3201 -29.2013 -29.2024 0.0018 0.0008 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -377.691673952 Eh
Zero-point correction 0.051687 Eh
Thermal correction to Energy 0.056516 Eh
Thermal correction to Enthalpy 0.057461 Eh
Thermal correction to Gibbs Free Energy 0.023887 Eh
Sum of electronic and zero-point Energies -377.639987 Eh
Sum of electronic and thermal Energies -377.635157 Eh
Sum of electronic and thermal Enthalpies -377.634213 Eh
Sum of electronic and thermal Free Energies -377.667787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1536 -0.0013 -0.0005 3.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3201 -29.2013 -29.2024 0.0018 0.0008 0.0000

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