ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -3171.63103854 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.1833 -7.2441 -15.2125 27.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-601.7267 -505.2371 -572.3895 29.6635 88.4155 -29.5999

JOB |

Energies

Energy Value Units
SCF Done: -3171.63103854 Eh
Zero-point correction 1.170265 Eh
Thermal correction to Energy 1.244372 Eh
Thermal correction to Enthalpy 1.245316 Eh
Thermal correction to Gibbs Free Energy 1.063167 Eh
Sum of electronic and zero-point Energies -3170.460774 Eh
Sum of electronic and thermal Energies -3170.386667 Eh
Sum of electronic and thermal Enthalpies -3170.385722 Eh
Sum of electronic and thermal Free Energies -3170.567871 Eh

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6676 -7.7440 -16.6781 29.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-614.0853 -507.8616 -581.9749 35.1114 100.5189 -33.5399

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