ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2112.75762938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5344 -2.7538 1.1218 4.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3547 -251.8886 -263.2922 -2.4319 -3.3327 4.4708

JOB |

Energies

Energy Value Units
SCF Done: -2112.75762938 Eh
Zero-point correction 0.678257 Eh
Thermal correction to Energy 0.719531 Eh
Thermal correction to Enthalpy 0.720475 Eh
Thermal correction to Gibbs Free Energy 0.602295 Eh
Sum of electronic and zero-point Energies -2112.079373 Eh
Sum of electronic and thermal Energies -2112.038098 Eh
Sum of electronic and thermal Enthalpies -2112.037154 Eh
Sum of electronic and thermal Free Energies -2112.155334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5344 -2.7538 1.1218 4.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3548 -251.8886 -263.2922 -2.4320 -3.3328 4.4708

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