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: -1170.02577117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1260 2.2130 0.1402 3.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5222 -151.8951 -166.7465 2.1410 -0.2732 0.3653

JOB |

Energies

Energy Value Units
SCF Done: -1170.02565005 Eh
Zero-point correction 0.489645 Eh
Thermal correction to Energy 0.518216 Eh
Thermal correction to Enthalpy 0.519160 Eh
Thermal correction to Gibbs Free Energy 0.428879 Eh
Sum of electronic and zero-point Energies -1169.536005 Eh
Sum of electronic and thermal Energies -1169.507434 Eh
Sum of electronic and thermal Enthalpies -1169.506490 Eh
Sum of electronic and thermal Free Energies -1169.596771 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0248 -2.2845 0.3412 3.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5453 -152.1581 -166.6485 -0.0667 -0.4688 -1.4055

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