GENERAL INFO

Title: /Small_Molecules CF3CH2OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251490
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C2H3F3O
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: 0 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: -452.426830799 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8363 1.4040 3.2978 4.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1177 -34.7620 -44.0813 -0.5797 0.8703 -3.7144

JOB |

Energies

Energy Value Units
SCF Done: -452.426830799 Eh
Zero-point correction 0.056485 Eh
Thermal correction to Energy 0.062627 Eh
Thermal correction to Enthalpy 0.063571 Eh
Thermal correction to Gibbs Free Energy 0.026383 Eh
Sum of electronic and zero-point Energies -452.370346 Eh
Sum of electronic and thermal Energies -452.364204 Eh
Sum of electronic and thermal Enthalpies -452.363260 Eh
Sum of electronic and thermal Free Energies -452.400448 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8363 1.4040 3.2978 4.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1177 -34.7620 -44.0813 -0.5797 0.8703 -3.7144

JOB |

Energies

Energy Value Units
SCF Done: -452.426830799 Eh

Energy Value Units
HF -452.4268308 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8363 1.4040 3.2978 4.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1177 -34.7620 -44.0813 -0.5797 0.8703 -3.7144

JOB |

Energies

Energy Value Units
SCF Done: -452.976214746 Eh

Energy Value Units
HF -452.9762147 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9056 1.5639 3.4907 4.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0282 -35.7385 -45.5824 -0.7630 0.9560 -3.9516

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