ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 5

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1782.66842005 Eh

Spin

S^2

S**2 before annihilation = 6.0130

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6493 5.5065 0.0675 5.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.9025 -260.0173 -252.8488 16.6962 -2.1829 2.1796

JOB |

Energies

Energy Value Units
SCF Done: -1782.66842005 Eh
Zero-point correction 0.916745 Eh
Thermal correction to Energy 0.962710 Eh
Thermal correction to Enthalpy 0.963655 Eh
Thermal correction to Gibbs Free Energy 0.838187 Eh
Sum of electronic and zero-point Energies -1781.751675 Eh
Sum of electronic and thermal Energies -1781.705710 Eh
Sum of electronic and thermal Enthalpies -1781.704765 Eh
Sum of electronic and thermal Free Energies -1781.830233 Eh

Spin

S^2

S**2 before annihilation = 6.0130

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6493 5.5065 0.0675 5.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.9025 -260.0173 -252.8488 16.6962 -2.1829 2.1796

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