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: -863.378805067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3917 3.0908 -2.0601 4.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8787 -107.5613 -112.2988 -0.6611 3.3657 0.6094

JOB |

Energies

Energy Value Units
SCF Done: -863.378798380 Eh
Zero-point correction 0.333197 Eh
Thermal correction to Energy 0.352670 Eh
Thermal correction to Enthalpy 0.353614 Eh
Thermal correction to Gibbs Free Energy 0.282808 Eh
Sum of electronic and zero-point Energies -863.045601 Eh
Sum of electronic and thermal Energies -863.026128 Eh
Sum of electronic and thermal Enthalpies -863.025184 Eh
Sum of electronic and thermal Free Energies -863.095991 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3694 3.2248 -1.8720 4.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9789 -107.7878 -112.2136 -1.0120 3.3578 0.9700

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