ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1079.47163492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.3736 -4.5304 2.3115 20.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
22.9543 -104.5093 -109.4249 25.9757 -7.5446 1.3352

JOB |

Energies

Energy Value Units
SCF Done: -1079.47161880 Eh
Zero-point correction 0.444634 Eh
Thermal correction to Energy 0.467824 Eh
Thermal correction to Enthalpy 0.468768 Eh
Thermal correction to Gibbs Free Energy 0.388786 Eh
Sum of electronic and zero-point Energies -1079.026985 Eh
Sum of electronic and thermal Energies -1079.003795 Eh
Sum of electronic and thermal Enthalpies -1079.002850 Eh
Sum of electronic and thermal Free Energies -1079.082833 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.0931 4.3391 -2.2833 20.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
20.9671 -105.9689 -108.7236 -23.4823 7.1218 1.4067

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