ATOM INFO

Atomic coordinates [Å]

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: -2278.23161868 Eh
Zero-point correction 0.635144 Eh
Thermal correction to Energy 0.672591 Eh
Thermal correction to Enthalpy 0.673535 Eh
Thermal correction to Gibbs Free Energy 0.565391 Eh
Sum of electronic and zero-point Energies -2277.596475 Eh
Sum of electronic and thermal Energies -2277.559028 Eh
Sum of electronic and thermal Enthalpies -2277.558084 Eh
Sum of electronic and thermal Free Energies -2277.666228 Eh

Energy Value Units

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6290 5.1640 8.8852 10.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.0554 -251.4234 -265.7568 -10.3320 3.4064 -5.5278

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