ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -3182.30485123 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.0933 -12.7506 -23.6341 37.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-798.3785 -635.7558 -804.8738 74.0222 161.8343 -70.5827

JOB |

Energies

Energy Value Units
SCF Done: -3182.30485123 Eh
Zero-point correction 0.885000 Eh
Thermal correction to Energy 0.961513 Eh
Thermal correction to Enthalpy 0.962457 Eh
Thermal correction to Gibbs Free Energy 0.768635 Eh
Sum of electronic and zero-point Energies -3181.419851 Eh
Sum of electronic and thermal Energies -3181.343338 Eh
Sum of electronic and thermal Enthalpies -3181.342394 Eh
Sum of electronic and thermal Free Energies -3181.536216 Eh

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.7145 -13.0238 -22.1253 36.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-800.4297 -638.6777 -774.9929 75.3544 152.4868 -73.4650

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