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: -863.243474263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2677 -0.8282 -1.2283 3.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1527 -116.1005 -114.6757 16.8191 6.3349 1.2396

JOB |

Energies

Energy Value Units
SCF Done: -863.243462972 Eh
Zero-point correction 0.316792 Eh
Thermal correction to Energy 0.335707 Eh
Thermal correction to Enthalpy 0.336651 Eh
Thermal correction to Gibbs Free Energy 0.267065 Eh
Sum of electronic and zero-point Energies -862.926671 Eh
Sum of electronic and thermal Energies -862.907756 Eh
Sum of electronic and thermal Enthalpies -862.906812 Eh
Sum of electronic and thermal Free Energies -862.976398 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2257 0.0673 1.5701 3.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2609 -117.0513 -114.4809 -10.5122 -14.1167 -0.5710

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