ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -2190.36657465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4082 -17.9926 5.1345 18.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1469 -273.8589 -280.5377 26.1740 -20.1866 53.9293

JOB |

Energies

Energy Value Units
SCF Done: -2190.36657465 Eh
Zero-point correction 0.772298 Eh
Thermal correction to Energy 0.818797 Eh
Thermal correction to Enthalpy 0.819741 Eh
Thermal correction to Gibbs Free Energy 0.689792 Eh
Sum of electronic and zero-point Energies -2189.594276 Eh
Sum of electronic and thermal Energies -2189.547778 Eh
Sum of electronic and thermal Enthalpies -2189.546834 Eh
Sum of electronic and thermal Free Energies -2189.676782 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4082 -17.9926 5.1346 18.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1471 -273.8589 -280.5378 26.1740 -20.1864 53.9294

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