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: -2179.85410766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1373 -0.5340 -0.7294 8.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9986 -117.7198 -126.4283 -0.3714 0.2280 1.6105

JOB |

Energies

Energy Value Units
SCF Done: -2179.85410873 Eh
Zero-point correction 0.200391 Eh
Thermal correction to Energy 0.219398 Eh
Thermal correction to Enthalpy 0.220342 Eh
Thermal correction to Gibbs Free Energy 0.149119 Eh
Sum of electronic and zero-point Energies -2179.653718 Eh
Sum of electronic and thermal Energies -2179.634710 Eh
Sum of electronic and thermal Enthalpies -2179.633766 Eh
Sum of electronic and thermal Free Energies -2179.704990 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1494 -0.5137 -0.6000 8.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5340 -117.6464 -126.4937 0.1523 0.6114 1.4591

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