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: -626.220717428 Eh
Zero-point correction 0.067267 Eh
Thermal correction to Energy 0.073797 Eh
Thermal correction to Enthalpy 0.074741 Eh
Thermal correction to Gibbs Free Energy 0.035896 Eh
Sum of electronic and zero-point Energies -626.153450 Eh
Sum of electronic and thermal Energies -626.146921 Eh
Sum of electronic and thermal Enthalpies -626.145977 Eh
Sum of electronic and thermal Free Energies -626.184821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3538 0.0000 0.0010 1.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
14.6107 -25.0523 -25.0525 0.0000 0.0016 0.0000

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