ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -92.9339513025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.4816 0.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8461 -12.8461 -17.6732 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -92.9339513025 Eh
Zero-point correction 0.004900 Eh
Thermal correction to Energy 0.007261 Eh
Thermal correction to Enthalpy 0.008205 Eh
Thermal correction to Gibbs Free Energy -0.014150 Eh
Sum of electronic and zero-point Energies -92.929052 Eh
Sum of electronic and thermal Energies -92.926691 Eh
Sum of electronic and thermal Enthalpies -92.925747 Eh
Sum of electronic and thermal Free Energies -92.948101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.4816 0.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8461 -12.8461 -17.6732 0.0000 0.0000 0.0000

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