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: -699.807892630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9792 -0.8325 -1.5520 2.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5756 -95.5748 -107.4487 6.5762 6.9385 -3.6507

JOB |

Energies

Energy Value Units
SCF Done: -699.807879018 Eh
Zero-point correction 0.395007 Eh
Thermal correction to Energy 0.415938 Eh
Thermal correction to Enthalpy 0.416882 Eh
Thermal correction to Gibbs Free Energy 0.341637 Eh
Sum of electronic and zero-point Energies -699.412872 Eh
Sum of electronic and thermal Energies -699.391941 Eh
Sum of electronic and thermal Enthalpies -699.390997 Eh
Sum of electronic and thermal Free Energies -699.466242 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0702 0.6216 -1.5903 2.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0815 -94.0735 -107.7590 4.9249 -7.7728 2.0747

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