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: -2374.10303461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6466 -0.2558 -0.0001 0.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5342 -120.2182 -126.6307 10.8237 0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2374.10299951 Eh
Zero-point correction 0.122374 Eh
Thermal correction to Energy 0.136528 Eh
Thermal correction to Enthalpy 0.137472 Eh
Thermal correction to Gibbs Free Energy 0.079891 Eh
Sum of electronic and zero-point Energies -2373.980626 Eh
Sum of electronic and thermal Energies -2373.966471 Eh
Sum of electronic and thermal Enthalpies -2373.965527 Eh
Sum of electronic and thermal Free Energies -2374.023108 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6135 -0.3268 0.0001 0.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5929 -117.8130 -126.6306 -9.7930 0.0005 -0.0003

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