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: -734.256494001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1620 -1.5032 0.1164 1.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5229 -105.8605 -100.0320 -8.6227 -0.9958 -0.8235

JOB |

Energies

Energy Value Units
SCF Done: -734.256341608 Eh
Zero-point correction 0.336487 Eh
Thermal correction to Energy 0.352200 Eh
Thermal correction to Enthalpy 0.353144 Eh
Thermal correction to Gibbs Free Energy 0.293625 Eh
Sum of electronic and zero-point Energies -733.919855 Eh
Sum of electronic and thermal Energies -733.904141 Eh
Sum of electronic and thermal Enthalpies -733.903197 Eh
Sum of electronic and thermal Free Energies -733.962717 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1407 -1.5212 0.0762 1.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9696 -105.8625 -100.3661 8.2255 -1.9569 1.6297

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