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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

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Energies

Energy Value Units
SCF Done: -2008.72489002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9206 0.6382 -0.9125 1.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9093 -216.2636 -232.5513 -17.6834 9.5447 22.7629

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Energies

Energy Value Units
SCF Done: -2008.72489002 Eh
Zero-point correction 0.679891 Eh
Thermal correction to Energy 0.738034 Eh
Thermal correction to Enthalpy 0.739216 Eh
Thermal correction to Gibbs Free Energy 0.587219 Eh
Sum of electronic and zero-point Energies -2008.044999 Eh
Sum of electronic and thermal Energies -2007.986856 Eh
Sum of electronic and thermal Enthalpies -2007.985674 Eh
Sum of electronic and thermal Free Energies -2008.137671 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9206 0.6382 -0.9125 1.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9093 -216.2636 -232.5513 -17.6834 9.5447 22.7629

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