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: -1183.88609706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2559 -2.2383 1.0956 2.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4616 -119.7248 -122.7338 9.4265 -3.7967 -0.1114

JOB |

Energies

Energy Value Units
SCF Done: -1183.88608655 Eh
Zero-point correction 0.181490 Eh
Thermal correction to Energy 0.201121 Eh
Thermal correction to Enthalpy 0.202065 Eh
Thermal correction to Gibbs Free Energy 0.130905 Eh
Sum of electronic and zero-point Energies -1183.704597 Eh
Sum of electronic and thermal Energies -1183.684966 Eh
Sum of electronic and thermal Enthalpies -1183.684022 Eh
Sum of electronic and thermal Free Energies -1183.755182 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1050 -2.3582 1.0030 2.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5980 -118.5027 -122.8324 5.1639 -4.2419 -0.2375

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