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 UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -971.636685460 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6285 0.7199 1.0282 7.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2487 -60.5739 -143.0438 -0.8724 -16.2560 0.5405

JOB |

Energies

Energy Value Units
SCF Done: -971.636685460 Eh
Zero-point correction 0.262184 Eh
Thermal correction to Energy 0.279598 Eh
Thermal correction to Enthalpy 0.280542 Eh
Thermal correction to Gibbs Free Energy 0.216267 Eh
Sum of electronic and zero-point Energies -971.374502 Eh
Sum of electronic and thermal Energies -971.357088 Eh
Sum of electronic and thermal Enthalpies -971.356143 Eh
Sum of electronic and thermal Free Energies -971.420419 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0084 0.6965 0.9193 9.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0069 -57.0910 -143.1574 -0.9888 -15.4745 0.5681

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