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: -1005.41400178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9530 0.6514 -0.4246 3.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0871 -136.3293 -145.0540 8.4538 -21.9357 0.4301

JOB |

Energies

Energy Value Units
SCF Done: -1005.41401173 Eh
Zero-point correction 0.467054 Eh
Thermal correction to Energy 0.490102 Eh
Thermal correction to Enthalpy 0.491047 Eh
Thermal correction to Gibbs Free Energy 0.416418 Eh
Sum of electronic and zero-point Energies -1004.946958 Eh
Sum of electronic and thermal Energies -1004.923909 Eh
Sum of electronic and thermal Enthalpies -1004.922965 Eh
Sum of electronic and thermal Free Energies -1004.997593 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9581 -0.6430 -0.4008 3.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1596 -136.4281 -145.4053 8.4239 22.4795 -0.5507

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