ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -519.423276942 Eh
Zero-point correction 0.009510 Eh
Thermal correction to Energy 0.014237 Eh
Thermal correction to Enthalpy 0.015181 Eh
Thermal correction to Gibbs Free Energy -0.017395 Eh
Sum of electronic and zero-point Energies -519.413767 Eh
Sum of electronic and thermal Energies -519.409040 Eh
Sum of electronic and thermal Enthalpies -519.408096 Eh
Sum of electronic and thermal Free Energies -519.440672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7340 14.3337 0.0000 15.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9393 -20.4581 -36.5577 6.5021 0.0000 0.0000

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