ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 3

Polarizable Continuum Model (PCM)

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

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Energies

Energy Value Units
SCF Done: -150.271085964 Eh

Energy Value Units
HF -150.271086 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1448 -3.7290 14.4462 15.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5604 -199.1651 -244.9409 -6.4217 -6.4303 -0.7355

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Energies

Energy Value Units
SCF Done: -1161.76718038 Eh
Zero-point correction 0.304858 Eh
Thermal correction to Energy 0.327398 Eh
Thermal correction to Enthalpy 0.328342 Eh
Thermal correction to Gibbs Free Energy 0.252574 Eh
Sum of electronic and zero-point Energies -1161.462322 Eh
Sum of electronic and thermal Energies -1161.439783 Eh
Sum of electronic and thermal Enthalpies -1161.438839 Eh
Sum of electronic and thermal Free Energies -1161.514606 Eh

Spin

S^2

S**2 before annihilation = 2.0096

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7747 0.2967 -9.2152 9.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6989 -73.6083 -117.6457 6.4795 10.3642 1.9714

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