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: -491.512303070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7713 -0.0002 -0.0014 8.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4268 -52.3920 -60.5916 -0.0002 -0.0012 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -491.512303070 Eh
Zero-point correction 0.116875 Eh
Thermal correction to Energy 0.125295 Eh
Thermal correction to Enthalpy 0.126239 Eh
Thermal correction to Gibbs Free Energy 0.083431 Eh
Sum of electronic and zero-point Energies -491.395428 Eh
Sum of electronic and thermal Energies -491.387008 Eh
Sum of electronic and thermal Enthalpies -491.386064 Eh
Sum of electronic and thermal Free Energies -491.428872 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7713 0.0000 0.0014 8.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6515 -52.3920 -60.5916 0.0000 -0.0014 -0.0005

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