GENERAL INFO

Title: /Small_Molecules CF3CH2OCO2(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251489
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C3H2F3O3
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - 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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -640.401519074 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5387 4.4256 -8.8519 10.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0723 -61.2565 -73.3994 2.3745 -14.5487 13.2165

JOB |

Energies

Energy Value Units
SCF Done: -640.401519074 Eh
Zero-point correction 0.059042 Eh
Thermal correction to Energy 0.067191 Eh
Thermal correction to Enthalpy 0.068135 Eh
Thermal correction to Gibbs Free Energy 0.024350 Eh
Sum of electronic and zero-point Energies -640.342477 Eh
Sum of electronic and thermal Energies -640.334328 Eh
Sum of electronic and thermal Enthalpies -640.333384 Eh
Sum of electronic and thermal Free Energies -640.377169 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5387 4.4256 -8.8520 10.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0723 -61.2565 -73.3994 2.3745 -14.5487 13.2165

JOB |

Energies

Energy Value Units
SCF Done: -640.401519074 Eh

Energy Value Units
HF -640.4015191 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5387 4.4256 -8.8519 10.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0723 -61.2565 -73.3994 2.3745 -14.5487 13.2165

JOB |

Energies

Energy Value Units
SCF Done: -641.179412512 Eh

Energy Value Units
HF -641.1794125 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9076 4.8493 -8.7725 11.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4271 -63.8195 -75.5959 2.5015 -15.7503 14.4465

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