ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4320.06127371 Eh
Zero-point correction 0.432520 Eh
Thermal correction to Energy 0.470446 Eh
Thermal correction to Enthalpy 0.471390 Eh
Thermal correction to Gibbs Free Energy 0.357481 Eh
Sum of electronic and zero-point Energies -4319.628754 Eh
Sum of electronic and thermal Energies -4319.590828 Eh
Sum of electronic and thermal Enthalpies -4319.589884 Eh
Sum of electronic and thermal Free Energies -4319.703792 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6509 0.2718 5.1656 6.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1768 -204.8538 -219.4091 -2.5926 12.5090 3.0895

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