ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group

Full point group C1 NOp 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: -553.981198956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5447 0.6282 -0.3187 10.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7126 -36.1085 -40.3408 -4.1904 -1.3686 0.1476

JOB |

Energies

Energy Value Units
SCF Done: -553.981198956 Eh
Zero-point correction 0.083020 Eh
Thermal correction to Energy 0.091448 Eh
Thermal correction to Enthalpy 0.092392 Eh
Thermal correction to Gibbs Free Energy 0.047751 Eh
Sum of electronic and zero-point Energies -553.898179 Eh
Sum of electronic and thermal Energies -553.889751 Eh
Sum of electronic and thermal Enthalpies -553.888807 Eh
Sum of electronic and thermal Free Energies -553.933448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5447 0.6282 -0.3187 10.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7126 -36.1085 -40.3408 -4.1904 -1.3686 0.1476

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