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: -1687.25920764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6668 0.6902 1.2575 3.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4956 -134.5180 -135.2883 2.1033 0.2354 -0.7585

JOB |

Energies

Energy Value Units
SCF Done: -1687.25915197 Eh
Zero-point correction 0.325597 Eh
Thermal correction to Energy 0.344590 Eh
Thermal correction to Enthalpy 0.345535 Eh
Thermal correction to Gibbs Free Energy 0.276645 Eh
Sum of electronic and zero-point Energies -1686.933555 Eh
Sum of electronic and thermal Energies -1686.914562 Eh
Sum of electronic and thermal Enthalpies -1686.913617 Eh
Sum of electronic and thermal Free Energies -1686.982507 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6320 1.4742 0.2616 3.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6542 -136.1848 -133.9833 1.2733 -1.4749 -0.2228

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