ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4320.06430740 Eh
Zero-point correction 0.432659 Eh
Thermal correction to Energy 0.470450 Eh
Thermal correction to Enthalpy 0.471395 Eh
Thermal correction to Gibbs Free Energy 0.358546 Eh
Sum of electronic and zero-point Energies -4319.631649 Eh
Sum of electronic and thermal Energies -4319.593857 Eh
Sum of electronic and thermal Enthalpies -4319.592913 Eh
Sum of electronic and thermal Free Energies -4319.705761 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0404 1.3459 5.0164 6.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.8825 -200.4442 -221.4668 -3.5784 12.1833 0.9550

Report data Creative Commons License
This HTML file Creative Commons License