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: -2190.36242457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3526 -18.7537 -1.0235 18.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.7655 -287.8542 -239.5285 24.3442 -15.0781 77.9823

JOB |

Energies

Energy Value Units
SCF Done: -2190.36242457 Eh
Zero-point correction 0.771725 Eh
Thermal correction to Energy 0.818318 Eh
Thermal correction to Enthalpy 0.819262 Eh
Thermal correction to Gibbs Free Energy 0.688379 Eh
Sum of electronic and zero-point Energies -2189.590700 Eh
Sum of electronic and thermal Energies -2189.544107 Eh
Sum of electronic and thermal Enthalpies -2189.543163 Eh
Sum of electronic and thermal Free Energies -2189.674045 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3526 -18.7537 -1.0234 18.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.7655 -287.8541 -239.5286 24.3442 -15.0781 77.9823

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