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: -1778.46632783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3175 -3.2304 1.7727 5.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7311 -213.4368 -183.8128 -1.9710 3.1968 13.0683

JOB |

Energies

Energy Value Units
SCF Done: -1778.46632032 Eh
Zero-point correction 0.407231 Eh
Thermal correction to Energy 0.441335 Eh
Thermal correction to Enthalpy 0.442279 Eh
Thermal correction to Gibbs Free Energy 0.336664 Eh
Sum of electronic and zero-point Energies -1778.059089 Eh
Sum of electronic and thermal Energies -1778.024985 Eh
Sum of electronic and thermal Enthalpies -1778.024041 Eh
Sum of electronic and thermal Free Energies -1778.129656 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7272 -4.0144 1.4861 5.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1348 -208.5381 -194.0795 8.4588 -17.1836 -6.7719

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