ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 6

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1211.85033831 Eh

Spin

S^2

S**2 before annihilation = 8.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4857 9.7774 1.5941 14.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8320 -80.3209 -109.2838 2.1572 0.6287 -15.2982

JOB |

Energies

Energy Value Units
SCF Done: -1211.85033831 Eh
Zero-point correction 0.426637 Eh
Thermal correction to Energy 0.449512 Eh
Thermal correction to Enthalpy 0.450456 Eh
Thermal correction to Gibbs Free Energy 0.373322 Eh
Sum of electronic and zero-point Energies -1211.423701 Eh
Sum of electronic and thermal Energies -1211.400827 Eh
Sum of electronic and thermal Enthalpies -1211.399882 Eh
Sum of electronic and thermal Free Energies -1211.477016 Eh

Spin

S^2

S**2 before annihilation = 8.7607

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4857 9.7774 1.5941 14.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8320 -80.3209 -109.2838 2.1572 0.6287 -15.2982

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