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: -658.849600018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0012 0.8674 0.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4931 -102.1734 -101.0128 -0.4623 -0.0001 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -658.849615820 Eh
Zero-point correction 0.401708 Eh
Thermal correction to Energy 0.419015 Eh
Thermal correction to Enthalpy 0.419959 Eh
Thermal correction to Gibbs Free Energy 0.356438 Eh
Sum of electronic and zero-point Energies -658.447908 Eh
Sum of electronic and thermal Energies -658.430601 Eh
Sum of electronic and thermal Enthalpies -658.429657 Eh
Sum of electronic and thermal Free Energies -658.493178 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0024 -0.8674 0.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5040 -102.1622 -101.1130 0.5041 0.0023 -0.0041

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