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: -1473.66026869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9491 -5.7138 0.4557 6.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1175 -209.7632 -196.2512 -4.9421 -2.0176 4.1511

JOB |

Energies

Energy Value Units
SCF Done: -1473.66026869 Eh
Zero-point correction 0.531702 Eh
Thermal correction to Energy 0.561175 Eh
Thermal correction to Enthalpy 0.562120 Eh
Thermal correction to Gibbs Free Energy 0.471494 Eh
Sum of electronic and zero-point Energies -1473.128566 Eh
Sum of electronic and thermal Energies -1473.099093 Eh
Sum of electronic and thermal Enthalpies -1473.098149 Eh
Sum of electronic and thermal Free Energies -1473.188774 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9491 -5.7138 0.4557 6.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1175 -209.7632 -196.2513 -4.9421 -2.0176 4.1511

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