ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1032.11704766 Eh
Zero-point correction 0.040154 Eh
Thermal correction to Energy 0.054497 Eh
Thermal correction to Enthalpy 0.055441 Eh
Thermal correction to Gibbs Free Energy -0.006472 Eh
Sum of electronic and zero-point Energies -1032.076894 Eh
Sum of electronic and thermal Energies -1032.062551 Eh
Sum of electronic and thermal Enthalpies -1032.061606 Eh
Sum of electronic and thermal Free Energies -1032.123520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6389 -0.0876 -0.5478 7.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9985 -124.2256 -124.3412 -0.3894 -2.4399 -0.0336

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