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: -550.643869490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4774 0.7461 -2.1545 5.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4412 -54.5115 -67.1137 4.6400 -0.7033 2.5027

JOB |

Energies

Energy Value Units
SCF Done: -550.643863167 Eh
Zero-point correction 0.130809 Eh
Thermal correction to Energy 0.140959 Eh
Thermal correction to Enthalpy 0.141903 Eh
Thermal correction to Gibbs Free Energy 0.094956 Eh
Sum of electronic and zero-point Energies -550.513055 Eh
Sum of electronic and thermal Energies -550.502904 Eh
Sum of electronic and thermal Enthalpies -550.501960 Eh
Sum of electronic and thermal Free Energies -550.548907 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4916 -0.8389 -2.0898 5.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0847 -54.8538 -67.0765 5.2191 0.4645 -2.2115

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