ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -5146.11839579 Eh
Zero-point correction 1.561546 Eh
Thermal correction to Energy 1.666989 Eh
Thermal correction to Enthalpy 1.667933 Eh
Thermal correction to Gibbs Free Energy 1.425848 Eh
Sum of electronic and zero-point Energies -5144.556850 Eh
Sum of electronic and thermal Energies -5144.451407 Eh
Sum of electronic and thermal Enthalpies -5144.450463 Eh
Sum of electronic and thermal Free Energies -5144.692547 Eh

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1313 10.4982 -8.2728 13.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-624.7625 -569.2357 -594.9099 -15.0783 13.8314 -39.8296

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