ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

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: -1835.86567047 Eh

Spin

S^2

S**2 before annihilation = 0.7666

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.1492 1.7122 0.3251 20.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6113 -141.2679 -190.5049 39.3355 -26.8978 -6.5728

JOB |

Energies

Energy Value Units
SCF Done: -1835.86567047 Eh
Zero-point correction 0.487864 Eh
Thermal correction to Energy 0.517932 Eh
Thermal correction to Enthalpy 0.518876 Eh
Thermal correction to Gibbs Free Energy 0.425208 Eh
Sum of electronic and zero-point Energies -1835.377806 Eh
Sum of electronic and thermal Energies -1835.347739 Eh
Sum of electronic and thermal Enthalpies -1835.346795 Eh
Sum of electronic and thermal Free Energies -1835.440463 Eh

Spin

S^2

S**2 before annihilation = 0.7666

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.1492 1.7122 0.3251 20.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6113 -141.2679 -190.5049 39.3355 -26.8978 -6.5728

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