ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2868.98335598 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8968 -4.8324 -16.8142 24.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-704.0727 -590.5586 -676.6898 36.7592 95.8638 -23.3864

JOB |

Energies

Energy Value Units
SCF Done: -2868.98335598 Eh
Zero-point correction 0.732279 Eh
Thermal correction to Energy 0.801682 Eh
Thermal correction to Enthalpy 0.802626 Eh
Thermal correction to Gibbs Free Energy 0.624540 Eh
Sum of electronic and zero-point Energies -2868.251077 Eh
Sum of electronic and thermal Energies -2868.181674 Eh
Sum of electronic and thermal Enthalpies -2868.180730 Eh
Sum of electronic and thermal Free Energies -2868.358816 Eh

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8955 -8.2989 -15.9407 23.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-663.6548 -580.6194 -699.1874 40.6508 96.8959 -41.8465

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