ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

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Energies

Energy Value Units
SCF Done: -2233.82212634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8419 -4.6377 -3.8839 13.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0739 -380.8184 -350.7339 15.6139 13.4094 -12.0314

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Energies

Energy Value Units
SCF Done: -2233.82212634 Eh
Zero-point correction 0.381819 Eh
Thermal correction to Energy 0.431053 Eh
Thermal correction to Enthalpy 0.431997 Eh
Thermal correction to Gibbs Free Energy 0.286515 Eh
Sum of electronic and zero-point Energies -2233.440307 Eh
Sum of electronic and thermal Energies -2233.391073 Eh
Sum of electronic and thermal Enthalpies -2233.390129 Eh
Sum of electronic and thermal Free Energies -2233.535612 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8518 -4.6406 -3.8720 13.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0041 -380.8380 -350.6589 15.5905 13.3510 -11.9469

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