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: -1241.30977023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0392 -0.3121 0.1955 4.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4674 -138.5785 -148.9875 1.5198 -17.7196 14.9976

JOB |

Energies

Energy Value Units
SCF Done: -1241.30978861 Eh
Zero-point correction 0.387217 Eh
Thermal correction to Energy 0.410611 Eh
Thermal correction to Enthalpy 0.411556 Eh
Thermal correction to Gibbs Free Energy 0.334635 Eh
Sum of electronic and zero-point Energies -1240.922571 Eh
Sum of electronic and thermal Energies -1240.899177 Eh
Sum of electronic and thermal Enthalpies -1240.898233 Eh
Sum of electronic and thermal Free Energies -1240.975154 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0358 0.3862 -0.1102 4.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2290 -138.4031 -149.8501 -1.3597 17.6338 14.6622

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