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: -2190.36713622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1213 -10.1822 10.7263 15.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6996 -295.3245 -295.4537 14.5151 -39.6808 42.4281

JOB |

Energies

Energy Value Units
SCF Done: -2190.36713622 Eh
Zero-point correction 0.769696 Eh
Thermal correction to Energy 0.816361 Eh
Thermal correction to Enthalpy 0.817305 Eh
Thermal correction to Gibbs Free Energy 0.686606 Eh
Sum of electronic and zero-point Energies -2189.597440 Eh
Sum of electronic and thermal Energies -2189.550775 Eh
Sum of electronic and thermal Enthalpies -2189.549831 Eh
Sum of electronic and thermal Free Energies -2189.680530 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1213 -10.1822 10.7263 15.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6996 -295.3245 -295.4537 14.5151 -39.6808 42.4281

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