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: -504.708506223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7648 1.1079 -2.0427 2.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3500 -69.9671 -71.2110 2.5633 -5.3526 -0.0540

JOB |

Energies

Energy Value Units
SCF Done: -504.708484210 Eh
Zero-point correction 0.276336 Eh
Thermal correction to Energy 0.291516 Eh
Thermal correction to Enthalpy 0.292460 Eh
Thermal correction to Gibbs Free Energy 0.232054 Eh
Sum of electronic and zero-point Energies -504.432149 Eh
Sum of electronic and thermal Energies -504.416969 Eh
Sum of electronic and thermal Enthalpies -504.416024 Eh
Sum of electronic and thermal Free Energies -504.476430 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7432 1.2350 1.9765 2.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4953 -69.8705 -71.0766 -2.9456 -5.1968 0.1032

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