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: -463.082837868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0853 0.5722 1.1809 1.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5921 -62.5410 -64.7025 -3.8379 -2.5164 -1.5517

JOB |

Energies

Energy Value Units
SCF Done: -463.082835377 Eh
Zero-point correction 0.203332 Eh
Thermal correction to Energy 0.215904 Eh
Thermal correction to Enthalpy 0.216848 Eh
Thermal correction to Gibbs Free Energy 0.163370 Eh
Sum of electronic and zero-point Energies -462.879503 Eh
Sum of electronic and thermal Energies -462.866931 Eh
Sum of electronic and thermal Enthalpies -462.865987 Eh
Sum of electronic and thermal Free Energies -462.919465 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0867 0.4515 -1.2308 1.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6822 -62.2871 -65.0195 3.6595 -2.9481 1.3673

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