ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -464.239818512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5446 -0.5347 -1.7734 2.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8703 -61.5861 -64.2422 0.7632 -4.0825 -3.8827

JOB |

Energies

Energy Value Units
SCF Done: -464.239740702 Eh
Zero-point correction 0.226404 Eh
Thermal correction to Energy 0.239138 Eh
Thermal correction to Enthalpy 0.240082 Eh
Thermal correction to Gibbs Free Energy 0.186752 Eh
Sum of electronic and zero-point Energies -464.013337 Eh
Sum of electronic and thermal Energies -464.000603 Eh
Sum of electronic and thermal Enthalpies -463.999659 Eh
Sum of electronic and thermal Free Energies -464.052989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5242 0.7971 -1.6909 2.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9074 -62.7573 -63.0849 0.3792 4.2108 4.0918

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