ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1870.84554775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3104 -8.6924 -5.6519 12.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7590 -257.1641 -202.4770 1.7647 21.7207 -11.8195

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Energies

Energy Value Units
SCF Done: -1870.84554775 Eh
Zero-point correction 0.629189 Eh
Thermal correction to Energy 0.667604 Eh
Thermal correction to Enthalpy 0.668549 Eh
Thermal correction to Gibbs Free Energy 0.558791 Eh
Sum of electronic and zero-point Energies -1870.216359 Eh
Sum of electronic and thermal Energies -1870.177943 Eh
Sum of electronic and thermal Enthalpies -1870.176999 Eh
Sum of electronic and thermal Free Energies -1870.286756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3104 -8.6924 -5.6519 12.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7590 -257.1641 -202.4770 1.7647 21.7207 -11.8195

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