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: -712.425809948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0821 0.4456 0.5719 1.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7035 -102.1214 -92.2542 4.2562 8.5511 -6.8335

JOB |

Energies

Energy Value Units
SCF Done: -712.425740462 Eh
Zero-point correction 0.331542 Eh
Thermal correction to Energy 0.349859 Eh
Thermal correction to Enthalpy 0.350803 Eh
Thermal correction to Gibbs Free Energy 0.282482 Eh
Sum of electronic and zero-point Energies -712.094198 Eh
Sum of electronic and thermal Energies -712.075882 Eh
Sum of electronic and thermal Enthalpies -712.074938 Eh
Sum of electronic and thermal Free Energies -712.143259 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0173 -0.3337 0.7411 1.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1137 -99.3539 -96.6450 1.8774 -8.8139 8.3201

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