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: -2190.36122252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9597 -15.7140 9.1646 18.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6675 -323.5139 -281.4589 8.2836 -33.4676 42.3001

JOB |

Energies

Energy Value Units
SCF Done: -2190.36122252 Eh
Zero-point correction 0.770505 Eh
Thermal correction to Energy 0.816810 Eh
Thermal correction to Enthalpy 0.817755 Eh
Thermal correction to Gibbs Free Energy 0.689482 Eh
Sum of electronic and zero-point Energies -2189.590718 Eh
Sum of electronic and thermal Energies -2189.544412 Eh
Sum of electronic and thermal Enthalpies -2189.543468 Eh
Sum of electronic and thermal Free Energies -2189.671741 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9597 -15.7140 9.1646 18.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6675 -323.5139 -281.4589 8.2836 -33.4676 42.3001

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