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: -2574.28212818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9007 -1.9440 3.0992 4.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.1813 -355.2772 -348.9667 2.4412 -0.8936 3.0133

JOB |

Energies

Energy Value Units
SCF Done: -2574.28212818 Eh
Zero-point correction 0.975068 Eh
Thermal correction to Energy 1.033393 Eh
Thermal correction to Enthalpy 1.034337 Eh
Thermal correction to Gibbs Free Energy 0.882378 Eh
Sum of electronic and zero-point Energies -2573.307060 Eh
Sum of electronic and thermal Energies -2573.248735 Eh
Sum of electronic and thermal Enthalpies -2573.247791 Eh
Sum of electronic and thermal Free Energies -2573.399750 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9007 -1.9440 3.0992 4.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.1815 -355.2772 -348.9668 2.4412 -0.8936 3.0133

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