ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group

Full point group C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -23746.8396967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 9.6355 9.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.6236 -283.6236 -258.6802 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -23746.8396967 Eh
Zero-point correction 0.053689 Eh
Thermal correction to Energy 0.078454 Eh
Thermal correction to Enthalpy 0.079398 Eh
Thermal correction to Gibbs Free Energy -0.006665 Eh
Sum of electronic and zero-point Energies -23746.786008 Eh
Sum of electronic and thermal Energies -23746.761243 Eh
Sum of electronic and thermal Enthalpies -23746.760299 Eh
Sum of electronic and thermal Free Energies -23746.846361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 9.6355 9.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.6236 -283.6236 -258.6802 -0.0000 -0.0000 0.0000

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