ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1218.31767324 Eh
Zero-point correction 0.044219 Eh
Thermal correction to Energy 0.058818 Eh
Thermal correction to Enthalpy 0.059762 Eh
Thermal correction to Gibbs Free Energy -0.000131 Eh
Sum of electronic and zero-point Energies -1218.273454 Eh
Sum of electronic and thermal Energies -1218.258856 Eh
Sum of electronic and thermal Enthalpies -1218.257912 Eh
Sum of electronic and thermal Free Energies -1218.317805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1817 -0.0020 0.0017 0.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1945 -90.6999 -90.6940 0.0002 -0.0029 0.0007

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