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: -860.159831429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2181 0.5563 -0.1677 1.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0852 -99.7357 -107.9037 2.6930 -1.0309 1.0602

JOB |

Energies

Energy Value Units
SCF Done: -860.159787241 Eh
Zero-point correction 0.281846 Eh
Thermal correction to Energy 0.298799 Eh
Thermal correction to Enthalpy 0.299743 Eh
Thermal correction to Gibbs Free Energy 0.234983 Eh
Sum of electronic and zero-point Energies -859.877941 Eh
Sum of electronic and thermal Energies -859.860989 Eh
Sum of electronic and thermal Enthalpies -859.860044 Eh
Sum of electronic and thermal Free Energies -859.924805 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2331 -0.5093 -0.2023 1.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5408 -99.7159 -108.0920 2.4340 0.9597 -0.2816

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