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: -1195.82357781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0596 -2.5066 -0.3206 2.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4737 -249.0655 -272.8183 -3.0640 7.6296 3.5866

JOB |

Energies

Energy Value Units
SCF Done: -1195.82356698 Eh
Zero-point correction 0.165332 Eh
Thermal correction to Energy 0.200992 Eh
Thermal correction to Enthalpy 0.201936 Eh
Thermal correction to Gibbs Free Energy 0.083056 Eh
Sum of electronic and zero-point Energies -1195.658235 Eh
Sum of electronic and thermal Energies -1195.622575 Eh
Sum of electronic and thermal Enthalpies -1195.621631 Eh
Sum of electronic and thermal Free Energies -1195.740511 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 2.4809 -0.4883 2.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.8558 -245.3613 -272.9212 -2.9304 -7.4747 -5.7003

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