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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -3060.27316262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6835 8.7616 -1.8359 11.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.5887 -258.5468 -296.9297 -2.7838 -1.3713 -6.6740

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Energies

Energy Value Units
SCF Done: -3060.27316262 Eh
Zero-point correction 0.468961 Eh
Thermal correction to Energy 0.516655 Eh
Thermal correction to Enthalpy 0.517600 Eh
Thermal correction to Gibbs Free Energy 0.382527 Eh
Sum of electronic and zero-point Energies -3059.804201 Eh
Sum of electronic and thermal Energies -3059.756507 Eh
Sum of electronic and thermal Enthalpies -3059.755563 Eh
Sum of electronic and thermal Free Energies -3059.890635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6835 8.7616 -1.8359 11.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.5888 -258.5467 -296.9298 -2.7838 -1.3712 -6.6740

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