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: -1166.58811944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1359 0.8078 -0.5185 16.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3101 -98.1072 -124.9800 -2.5853 -2.8063 0.0737

JOB |

Energies

Energy Value Units
SCF Done: -1166.58816104 Eh
Zero-point correction 0.344704 Eh
Thermal correction to Energy 0.363321 Eh
Thermal correction to Enthalpy 0.364265 Eh
Thermal correction to Gibbs Free Energy 0.297565 Eh
Sum of electronic and zero-point Energies -1166.243458 Eh
Sum of electronic and thermal Energies -1166.224840 Eh
Sum of electronic and thermal Enthalpies -1166.223896 Eh
Sum of electronic and thermal Free Energies -1166.290596 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0037 -0.1397 0.7214 16.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1680 -98.2282 -124.9622 0.3335 2.0438 0.0409

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