ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2034.24635176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0179 3.7031 -0.6252 7.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.1691 -248.0313 -248.7885 9.5073 -1.6390 -1.1673

JOB |

Energies

Energy Value Units
SCF Done: -2034.24635176 Eh
Zero-point correction 0.621261 Eh
Thermal correction to Energy 0.659381 Eh
Thermal correction to Enthalpy 0.660325 Eh
Thermal correction to Gibbs Free Energy 0.550653 Eh
Sum of electronic and zero-point Energies -2033.625091 Eh
Sum of electronic and thermal Energies -2033.586971 Eh
Sum of electronic and thermal Enthalpies -2033.586027 Eh
Sum of electronic and thermal Free Energies -2033.695698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0179 3.7030 -0.6252 7.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.1693 -248.0313 -248.7883 9.5070 -1.6392 -1.1673

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