ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 3

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -546.963679674 Eh
Zero-point correction 0.166275 Eh
Thermal correction to Energy 0.183428 Eh
Thermal correction to Enthalpy 0.184372 Eh
Thermal correction to Gibbs Free Energy 0.123309 Eh
Sum of electronic and zero-point Energies -546.797404 Eh
Sum of electronic and thermal Energies -546.780252 Eh
Sum of electronic and thermal Enthalpies -546.779308 Eh
Sum of electronic and thermal Free Energies -546.840370 Eh

Spin

S^2

S**2 before annihilation = 2.0153

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1209 1.6873 1.1427 4.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8898 -38.8043 -36.6905 2.7922 0.6557 1.8919

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