ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1241.90095807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5705 -7.3586 -2.1951 8.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4703 -162.9602 -162.7565 3.0942 -5.9377 -8.8831

JOB |

Energies

Energy Value Units
SCF Done: -1241.90087503 Eh
Zero-point correction 0.361680 Eh
Thermal correction to Energy 0.385065 Eh
Thermal correction to Enthalpy 0.386009 Eh
Thermal correction to Gibbs Free Energy 0.307307 Eh
Sum of electronic and zero-point Energies -1241.539195 Eh
Sum of electronic and thermal Energies -1241.515810 Eh
Sum of electronic and thermal Enthalpies -1241.514866 Eh
Sum of electronic and thermal Free Energies -1241.593568 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9094 7.4527 -3.0357 8.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6757 -158.8475 -165.1274 9.9306 3.1159 9.9479

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