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: -733.807491314 Eh
Zero-point correction 0.050402 Eh
Thermal correction to Energy 0.061464 Eh
Thermal correction to Enthalpy 0.062408 Eh
Thermal correction to Gibbs Free Energy 0.012747 Eh
Sum of electronic and zero-point Energies -733.757089 Eh
Sum of electronic and thermal Energies -733.746027 Eh
Sum of electronic and thermal Enthalpies -733.745083 Eh
Sum of electronic and thermal Free Energies -733.794744 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5888 0.1634 0.1398 2.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6313 -85.9371 -85.7574 0.6954 0.6405 -0.5014

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