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: -504.485035332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5353 -1.0084 -2.8456 3.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4840 -71.2072 -79.1928 0.9604 6.4822 -0.1626

JOB |

Energies

Energy Value Units
SCF Done: -504.485105088 Eh
Zero-point correction 0.261509 Eh
Thermal correction to Energy 0.274936 Eh
Thermal correction to Enthalpy 0.275880 Eh
Thermal correction to Gibbs Free Energy 0.223152 Eh
Sum of electronic and zero-point Energies -504.223596 Eh
Sum of electronic and thermal Energies -504.210169 Eh
Sum of electronic and thermal Enthalpies -504.209225 Eh
Sum of electronic and thermal Free Energies -504.261953 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5315 -0.7462 2.9259 3.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4358 -71.3165 -79.4796 -0.3787 6.5361 -0.4119

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