ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 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: -2271.93128537 Eh
Zero-point correction 0.384077 Eh
Thermal correction to Energy 0.431335 Eh
Thermal correction to Enthalpy 0.432279 Eh
Thermal correction to Gibbs Free Energy 0.292364 Eh
Sum of electronic and zero-point Energies -2271.547209 Eh
Sum of electronic and thermal Energies -2271.499951 Eh
Sum of electronic and thermal Enthalpies -2271.499006 Eh
Sum of electronic and thermal Free Energies -2271.638922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5792 -10.7603 -6.1492 16.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.6154 -349.9045 -384.7961 12.1398 -27.4141 -6.7705

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