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: -512.650210266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5821 -1.6961 0.9784 6.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7986 -69.0599 -55.0568 1.4617 1.9338 1.0871

JOB |

Energies

Energy Value Units
SCF Done: -512.650193843 Eh
Zero-point correction 0.128609 Eh
Thermal correction to Energy 0.136809 Eh
Thermal correction to Enthalpy 0.137753 Eh
Thermal correction to Gibbs Free Energy 0.095142 Eh
Sum of electronic and zero-point Energies -512.521585 Eh
Sum of electronic and thermal Energies -512.513385 Eh
Sum of electronic and thermal Enthalpies -512.512441 Eh
Sum of electronic and thermal Free Energies -512.555052 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2533 -2.7165 0.8224 6.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0335 -68.6713 -54.9169 2.2437 1.8470 0.5083

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