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: -1398.67619961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8868 -6.3744 -2.4704 7.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1728 -144.6735 -132.1960 2.8379 7.7406 5.5634

JOB |

Energies

Energy Value Units
SCF Done: -1398.67618423 Eh
Zero-point correction 0.191593 Eh
Thermal correction to Energy 0.210711 Eh
Thermal correction to Enthalpy 0.211655 Eh
Thermal correction to Gibbs Free Energy 0.143749 Eh
Sum of electronic and zero-point Energies -1398.484592 Eh
Sum of electronic and thermal Energies -1398.465473 Eh
Sum of electronic and thermal Enthalpies -1398.464529 Eh
Sum of electronic and thermal Free Energies -1398.532435 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9532 6.2706 -2.6758 7.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8491 -143.1564 -132.0598 2.8789 -6.3484 -5.4519

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