ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -4361.25713665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5690 -10.3310 3.4588 11.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.5254 -580.6906 -456.6905 40.5853 -2.5542 46.9704

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Energies

Energy Value Units
SCF Done: -4361.25713665 Eh
Zero-point correction 1.129595 Eh
Thermal correction to Energy 1.210178 Eh
Thermal correction to Enthalpy 1.211122 Eh
Thermal correction to Gibbs Free Energy 1.014323 Eh
Sum of electronic and zero-point Energies -4360.127541 Eh
Sum of electronic and thermal Energies -4360.046958 Eh
Sum of electronic and thermal Enthalpies -4360.046014 Eh
Sum of electronic and thermal Free Energies -4360.242814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5690 -10.3311 3.4588 11.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.5254 -580.6905 -456.6904 40.5853 -2.5542 46.9704

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