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: -2610.15317849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4304 -1.9491 -0.0819 2.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.3397 -315.9118 -294.1292 0.7194 -21.3353 -8.4336

JOB |

Energies

Energy Value Units
SCF Done: -2610.15317849 Eh
Zero-point correction 1.071117 Eh
Thermal correction to Energy 1.134254 Eh
Thermal correction to Enthalpy 1.135198 Eh
Thermal correction to Gibbs Free Energy 0.971945 Eh
Sum of electronic and zero-point Energies -2609.082061 Eh
Sum of electronic and thermal Energies -2609.018924 Eh
Sum of electronic and thermal Enthalpies -2609.017980 Eh
Sum of electronic and thermal Free Energies -2609.181233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4304 -1.9491 -0.0819 2.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.3397 -315.9118 -294.1292 0.7194 -21.3353 -8.4336

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