ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -880.737460414 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9252 12.1241 -9.3826 15.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2047 -71.5232 -81.5887 -10.6778 6.6164 -20.9330

JOB |

Energies

Energy Value Units
SCF Done: -880.737460414 Eh
Zero-point correction 0.408952 Eh
Thermal correction to Energy 0.429801 Eh
Thermal correction to Enthalpy 0.430745 Eh
Thermal correction to Gibbs Free Energy 0.357421 Eh
Sum of electronic and zero-point Energies -880.328508 Eh
Sum of electronic and thermal Energies -880.307660 Eh
Sum of electronic and thermal Enthalpies -880.306716 Eh
Sum of electronic and thermal Free Energies -880.380040 Eh

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9221 12.0557 -9.3400 15.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2450 -71.6370 -81.7715 -10.0760 7.3614 -20.4940

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