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 UFF
Solvent 2,2,2-TriFluoroEthanol
Eps= 26.726000
Eps(inf)= 1.665906

JOB |

Energies

Energy Value Units
SCF Done: -720.132992475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5727 0.9386 -0.9677 2.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5747 -95.8376 -100.4377 -3.5737 -0.5057 2.8020

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Energies

Energy Value Units
SCF Done: -720.132992475 Eh
Zero-point correction 0.310756 Eh
Thermal correction to Energy 0.327140 Eh
Thermal correction to Enthalpy 0.328084 Eh
Thermal correction to Gibbs Free Energy 0.264406 Eh
Sum of electronic and zero-point Energies -719.822236 Eh
Sum of electronic and thermal Energies -719.805853 Eh
Sum of electronic and thermal Enthalpies -719.804909 Eh
Sum of electronic and thermal Free Energies -719.868586 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5727 0.9386 -0.9677 2.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5747 -95.8376 -100.4377 -3.5737 -0.5057 2.8020

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