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

JOB |

Energies

Energy Value Units
SCF Done: -559.471817386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7636 0.2716 0.7014 1.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1096 -79.2836 -79.6672 -2.0983 0.4357 4.9419

JOB |

Energies

Energy Value Units
SCF Done: -559.471817386 Eh
Zero-point correction 0.263327 Eh
Thermal correction to Energy 0.276935 Eh
Thermal correction to Enthalpy 0.277879 Eh
Thermal correction to Gibbs Free Energy 0.221964 Eh
Sum of electronic and zero-point Energies -559.208491 Eh
Sum of electronic and thermal Energies -559.194882 Eh
Sum of electronic and thermal Enthalpies -559.193938 Eh
Sum of electronic and thermal Free Energies -559.249853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7636 0.2716 0.7014 1.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1096 -79.2836 -79.6672 -2.0983 0.4357 4.9419

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