ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4280.75412256 Eh
Zero-point correction 0.403558 Eh
Thermal correction to Energy 0.439985 Eh
Thermal correction to Enthalpy 0.440929 Eh
Thermal correction to Gibbs Free Energy 0.330107 Eh
Sum of electronic and zero-point Energies -4280.350564 Eh
Sum of electronic and thermal Energies -4280.314137 Eh
Sum of electronic and thermal Enthalpies -4280.313193 Eh
Sum of electronic and thermal Free Energies -4280.424016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1477 1.1236 -1.5543 6.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7223 -206.6895 -211.3562 5.1607 5.6826 -14.7268

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