ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1715.94016699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9745 0.7754 -2.7677 5.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6541 -201.5656 -195.5553 3.1720 -5.2173 2.4718

JOB |

Energies

Energy Value Units
SCF Done: -1715.94016699 Eh
Zero-point correction 0.454513 Eh
Thermal correction to Energy 0.489289 Eh
Thermal correction to Enthalpy 0.490233 Eh
Thermal correction to Gibbs Free Energy 0.385996 Eh
Sum of electronic and zero-point Energies -1715.485654 Eh
Sum of electronic and thermal Energies -1715.450878 Eh
Sum of electronic and thermal Enthalpies -1715.449934 Eh
Sum of electronic and thermal Free Energies -1715.554171 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9746 0.7754 -2.7677 5.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6542 -201.5657 -195.5554 3.1720 -5.2173 2.4718

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