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: -1691.16494851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1905 0.4717 0.4149 0.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.3220 -306.8831 -282.5966 0.4149 -5.0655 0.4976

JOB |

Energies

Energy Value Units
SCF Done: -1691.16494851 Eh
Zero-point correction 0.577967 Eh
Thermal correction to Energy 0.613095 Eh
Thermal correction to Enthalpy 0.614039 Eh
Thermal correction to Gibbs Free Energy 0.506083 Eh
Sum of electronic and zero-point Energies -1690.586982 Eh
Sum of electronic and thermal Energies -1690.551854 Eh
Sum of electronic and thermal Enthalpies -1690.550909 Eh
Sum of electronic and thermal Free Energies -1690.658866 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1905 0.4717 0.4149 0.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.3219 -306.8833 -282.5966 0.4148 -5.0655 0.4976

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