ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2625.91497820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3301 -1.4480 0.6363 2.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.9571 -329.5285 -304.5967 -17.2840 21.9827 1.2038

JOB |

Energies

Energy Value Units
SCF Done: -2625.91497820 Eh
Zero-point correction 0.301060 Eh
Thermal correction to Energy 0.351064 Eh
Thermal correction to Enthalpy 0.352008 Eh
Thermal correction to Gibbs Free Energy 0.224587 Eh
Sum of electronic and zero-point Energies -2625.613918 Eh
Sum of electronic and thermal Energies -2625.563915 Eh
Sum of electronic and thermal Enthalpies -2625.562970 Eh
Sum of electronic and thermal Free Energies -2625.690391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3301 -1.4480 0.6363 2.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.9570 -329.5286 -304.5968 -17.2842 21.9827 1.2036

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