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: -979.291909474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2858 -2.2623 -4.9769 5.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1924 -132.2049 -156.6651 -2.1465 -6.7450 -5.7165

JOB |

Energies

Energy Value Units
SCF Done: -979.291909967 Eh
Zero-point correction 0.429229 Eh
Thermal correction to Energy 0.453360 Eh
Thermal correction to Enthalpy 0.454304 Eh
Thermal correction to Gibbs Free Energy 0.374308 Eh
Sum of electronic and zero-point Energies -978.862681 Eh
Sum of electronic and thermal Energies -978.838550 Eh
Sum of electronic and thermal Enthalpies -978.837606 Eh
Sum of electronic and thermal Free Energies -978.917602 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5914 1.6473 -5.1875 5.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2306 -131.0756 -158.2144 -1.5705 6.6188 2.5561

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