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: -1760.12769471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4809 0.7843 -7.6108 8.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5363 -149.7889 -136.9459 1.6234 -10.7165 -1.4115

JOB |

Energies

Energy Value Units
SCF Done: -1760.12767878 Eh
Zero-point correction 0.296692 Eh
Thermal correction to Energy 0.318594 Eh
Thermal correction to Enthalpy 0.319538 Eh
Thermal correction to Gibbs Free Energy 0.240237 Eh
Sum of electronic and zero-point Energies -1759.830986 Eh
Sum of electronic and thermal Energies -1759.809085 Eh
Sum of electronic and thermal Enthalpies -1759.808141 Eh
Sum of electronic and thermal Free Energies -1759.887442 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9665 -0.4555 -7.4626 8.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8867 -149.5622 -136.4862 2.9129 14.9190 2.7385

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