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: -660.272337400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1545 -0.9549 1.0852 2.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0781 -96.3248 -97.4852 -3.2606 4.6215 -0.1618

JOB |

Energies

Energy Value Units
SCF Done: -660.272361970 Eh
Zero-point correction 0.356301 Eh
Thermal correction to Energy 0.371438 Eh
Thermal correction to Enthalpy 0.372382 Eh
Thermal correction to Gibbs Free Energy 0.316567 Eh
Sum of electronic and zero-point Energies -659.916061 Eh
Sum of electronic and thermal Energies -659.900924 Eh
Sum of electronic and thermal Enthalpies -659.899980 Eh
Sum of electronic and thermal Free Energies -659.955795 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1959 -0.8637 1.0790 2.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4411 -96.0538 -97.4525 -2.7075 4.5890 -0.3784

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