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: -1022.84610952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2574 -0.6152 -0.2954 2.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6888 -102.0447 -105.9395 1.4321 7.1950 4.9744

JOB |

Energies

Energy Value Units
SCF Done: -1022.84601691 Eh
Zero-point correction 0.337481 Eh
Thermal correction to Energy 0.360236 Eh
Thermal correction to Enthalpy 0.361180 Eh
Thermal correction to Gibbs Free Energy 0.279436 Eh
Sum of electronic and zero-point Energies -1022.508536 Eh
Sum of electronic and thermal Energies -1022.485781 Eh
Sum of electronic and thermal Enthalpies -1022.484836 Eh
Sum of electronic and thermal Free Energies -1022.566581 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2719 -0.5476 0.3157 2.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9808 -103.0854 -104.6472 -0.4598 7.0552 -5.3707

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