ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -773.870609760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3550 3.9466 2.0761 5.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9710 -159.5350 -134.3586 5.7404 -3.1353 -1.0690

JOB |

Energies

Energy Value Units
SCF Done: -773.870609760 Eh
Zero-point correction 0.357232 Eh
Thermal correction to Energy 0.378513 Eh
Thermal correction to Enthalpy 0.379457 Eh
Thermal correction to Gibbs Free Energy 0.304963 Eh
Sum of electronic and zero-point Energies -773.513378 Eh
Sum of electronic and thermal Energies -773.492097 Eh
Sum of electronic and thermal Enthalpies -773.491153 Eh
Sum of electronic and thermal Free Energies -773.565647 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3550 3.9466 2.0761 5.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9710 -159.5350 -134.3586 5.7404 -3.1353 -1.0690

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