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: -929.033850379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0141 -2.2207 2.4302 4.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2096 -135.2316 -143.1328 7.0286 -8.1752 2.9558

JOB |

Energies

Energy Value Units
SCF Done: -929.033801522 Eh
Zero-point correction 0.516058 Eh
Thermal correction to Energy 0.543394 Eh
Thermal correction to Enthalpy 0.544338 Eh
Thermal correction to Gibbs Free Energy 0.457094 Eh
Sum of electronic and zero-point Energies -928.517744 Eh
Sum of electronic and thermal Energies -928.490408 Eh
Sum of electronic and thermal Enthalpies -928.489464 Eh
Sum of electronic and thermal Free Energies -928.576708 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9782 -2.3073 -2.3943 4.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9106 -135.5438 -143.2421 -7.0816 -8.1888 -3.2649

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