ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2539.87528611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1624 -5.4431 -1.4860 7.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.2913 -329.9386 -296.1566 16.0824 -10.5232 0.4871

JOB |

Energies

Energy Value Units
SCF Done: -2539.87528611 Eh
Zero-point correction 0.911551 Eh
Thermal correction to Energy 0.969744 Eh
Thermal correction to Enthalpy 0.970688 Eh
Thermal correction to Gibbs Free Energy 0.823995 Eh
Sum of electronic and zero-point Energies -2538.963735 Eh
Sum of electronic and thermal Energies -2538.905542 Eh
Sum of electronic and thermal Enthalpies -2538.904598 Eh
Sum of electronic and thermal Free Energies -2539.051292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1624 -5.4431 -1.4860 7.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.2913 -329.9387 -296.1566 16.0824 -10.5233 0.4871

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