ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 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: -1214.20944147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7236 6.8363 3.2630 8.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1275 -120.0796 -116.1612 13.8935 25.4191 3.7478

JOB |

Energies

Energy Value Units
SCF Done: -1214.20944147 Eh
Zero-point correction 0.364078 Eh
Thermal correction to Energy 0.387197 Eh
Thermal correction to Enthalpy 0.388141 Eh
Thermal correction to Gibbs Free Energy 0.308203 Eh
Sum of electronic and zero-point Energies -1213.845364 Eh
Sum of electronic and thermal Energies -1213.822245 Eh
Sum of electronic and thermal Enthalpies -1213.821301 Eh
Sum of electronic and thermal Free Energies -1213.901238 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7236 6.8363 3.2630 8.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1275 -120.0796 -116.1611 13.8935 25.4191 3.7478

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