ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group

Full point group OH NOp 48

JOB |

Energies

Energy Value Units
SCF Done: -15.0283281733 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2313 -14.2313 -14.2313 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -15.0283281733 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.015023 Eh
Sum of electronic and zero-point Energies -15.028328 Eh
Sum of electronic and thermal Energies -15.026912 Eh
Sum of electronic and thermal Enthalpies -15.025968 Eh
Sum of electronic and thermal Free Energies -15.043351 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2313 -14.2313 -14.2313 0.0000 0.0000 0.0000

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