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: -1182.53334413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0003 0.0017 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2926 -147.8979 -171.1749 6.3515 0.0020 0.0254

JOB |

Energies

Energy Value Units
SCF Done: -1182.53334320 Eh
Zero-point correction 0.331458 Eh
Thermal correction to Energy 0.353280 Eh
Thermal correction to Enthalpy 0.354224 Eh
Thermal correction to Gibbs Free Energy 0.276883 Eh
Sum of electronic and zero-point Energies -1182.201886 Eh
Sum of electronic and thermal Energies -1182.180063 Eh
Sum of electronic and thermal Enthalpies -1182.179119 Eh
Sum of electronic and thermal Free Energies -1182.256460 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0003 -0.0017 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2731 -147.9176 -171.1750 -6.3036 0.0009 0.0005

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