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: -945.113800091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5076 -0.0628 -0.1597 1.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8236 -139.5013 -134.7789 -6.6422 6.7874 -6.7285

JOB |

Energies

Energy Value Units
SCF Done: -945.113767883 Eh
Zero-point correction 0.424967 Eh
Thermal correction to Energy 0.449089 Eh
Thermal correction to Enthalpy 0.450034 Eh
Thermal correction to Gibbs Free Energy 0.366875 Eh
Sum of electronic and zero-point Energies -944.688801 Eh
Sum of electronic and thermal Energies -944.664678 Eh
Sum of electronic and thermal Enthalpies -944.663734 Eh
Sum of electronic and thermal Free Energies -944.746893 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5073 -0.0069 -0.1734 1.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4150 -132.5055 -142.0595 -8.8200 -2.4127 5.1684

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