ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1425.49142189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3856 0.1842 0.2965 0.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5261 -171.0112 -167.3593 2.4481 4.1776 0.2812

JOB |

Energies

Energy Value Units
SCF Done: -1425.49142189 Eh
Zero-point correction 0.518470 Eh
Thermal correction to Energy 0.546347 Eh
Thermal correction to Enthalpy 0.547292 Eh
Thermal correction to Gibbs Free Energy 0.457781 Eh
Sum of electronic and zero-point Energies -1424.972952 Eh
Sum of electronic and thermal Energies -1424.945074 Eh
Sum of electronic and thermal Enthalpies -1424.944130 Eh
Sum of electronic and thermal Free Energies -1425.033641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3856 0.1842 0.2965 0.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5262 -171.0112 -167.3593 2.4481 4.1775 0.2811

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