ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 5

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2983.73262462 Eh
Zero-point correction 0.993694 Eh
Thermal correction to Energy 1.053295 Eh
Thermal correction to Enthalpy 1.054239 Eh
Thermal correction to Gibbs Free Energy 0.904035 Eh
Sum of electronic and zero-point Energies -2982.738930 Eh
Sum of electronic and thermal Energies -2982.679330 Eh
Sum of electronic and thermal Enthalpies -2982.678385 Eh
Sum of electronic and thermal Free Energies -2982.828589 Eh

Spin

S^2

S**2 before annihilation = 6.0098

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9106 1.8899 3.5419 14.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.3737 -312.6567 -316.9819 -22.8669 -19.5753 -2.0257

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