ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent 2,2,2-TriFluoroEthanol
Eps= 26.726000
Eps(inf)= 1.665906

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Energies

Energy Value Units
SCF Done: -1131.33772164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0899 -5.1108 -0.0740 7.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2779 -171.5849 -164.9857 -10.0672 -0.1180 2.3906

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Energies

Energy Value Units
SCF Done: -1131.33772164 Eh
Zero-point correction 0.490424 Eh
Thermal correction to Energy 0.516467 Eh
Thermal correction to Enthalpy 0.517411 Eh
Thermal correction to Gibbs Free Energy 0.435229 Eh
Sum of electronic and zero-point Energies -1130.847297 Eh
Sum of electronic and thermal Energies -1130.821255 Eh
Sum of electronic and thermal Enthalpies -1130.820311 Eh
Sum of electronic and thermal Free Energies -1130.902493 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0899 -5.1108 -0.0740 7.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2779 -171.5849 -164.9857 -10.0672 -0.1179 2.3906

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