ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2785.24377038 Eh

Spin

S^2

S**2 before annihilation = 2.0721

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8098 -0.5228 0.0328 1.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.2580 -398.6996 -397.6055 0.8389 1.4749 1.1719

JOB |

Energies

Energy Value Units
SCF Done: -2785.24377038 Eh
Zero-point correction 0.516607 Eh
Thermal correction to Energy 0.546987 Eh
Thermal correction to Enthalpy 0.547931 Eh
Thermal correction to Gibbs Free Energy 0.459413 Eh
Sum of electronic and zero-point Energies -2784.727163 Eh
Sum of electronic and thermal Energies -2784.696783 Eh
Sum of electronic and thermal Enthalpies -2784.695839 Eh
Sum of electronic and thermal Free Energies -2784.784358 Eh

Spin

S^2

S**2 before annihilation = 2.0721

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8101 -0.5231 0.0327 1.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.2593 -398.6992 -397.6050 0.8388 1.4749 1.1722

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