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: -1473.65646272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4024 -5.1773 -0.7685 6.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0041 -200.3315 -199.8905 -9.9631 -3.6753 -0.6138

JOB |

Energies

Energy Value Units
SCF Done: -1473.65646272 Eh
Zero-point correction 0.531731 Eh
Thermal correction to Energy 0.561486 Eh
Thermal correction to Enthalpy 0.562430 Eh
Thermal correction to Gibbs Free Energy 0.469332 Eh
Sum of electronic and zero-point Energies -1473.124731 Eh
Sum of electronic and thermal Energies -1473.094977 Eh
Sum of electronic and thermal Enthalpies -1473.094033 Eh
Sum of electronic and thermal Free Energies -1473.187131 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4024 -5.1773 -0.7685 6.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0041 -200.3315 -199.8905 -9.9631 -3.6753 -0.6138

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