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: -759.074164940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2412 0.2371 4.9903 5.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9851 -77.2212 -74.7110 -0.6056 4.7564 -0.8022

JOB |

Energies

Energy Value Units
SCF Done: -759.074158470 Eh
Zero-point correction 0.144133 Eh
Thermal correction to Energy 0.158963 Eh
Thermal correction to Enthalpy 0.159907 Eh
Thermal correction to Gibbs Free Energy 0.100378 Eh
Sum of electronic and zero-point Energies -758.930026 Eh
Sum of electronic and thermal Energies -758.915195 Eh
Sum of electronic and thermal Enthalpies -758.914251 Eh
Sum of electronic and thermal Free Energies -758.973781 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5067 -2.0512 4.5336 5.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6411 -77.3315 -75.2718 -1.9946 3.2676 -0.3074

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