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: -1473.63104135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7748 -2.8362 5.8977 6.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9265 -196.4659 -197.9065 1.7293 -29.9477 9.7282

JOB |

Energies

Energy Value Units
SCF Done: -1473.63104135 Eh
Zero-point correction 0.531054 Eh
Thermal correction to Energy 0.560826 Eh
Thermal correction to Enthalpy 0.561770 Eh
Thermal correction to Gibbs Free Energy 0.468642 Eh
Sum of electronic and zero-point Energies -1473.099988 Eh
Sum of electronic and thermal Energies -1473.070216 Eh
Sum of electronic and thermal Enthalpies -1473.069272 Eh
Sum of electronic and thermal Free Energies -1473.162400 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7748 -2.8362 5.8977 6.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9265 -196.4659 -197.9065 1.7293 -29.9477 9.7282

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