ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -3226.25003482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0307 1.6217 2.1371 7.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8179 -115.8255 -107.3710 4.4418 -10.0178 -0.4262

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Energies

Energy Value Units
SCF Done: -3226.25003482 Eh
Zero-point correction 0.208368 Eh
Thermal correction to Energy 0.221296 Eh
Thermal correction to Enthalpy 0.222240 Eh
Thermal correction to Gibbs Free Energy 0.166989 Eh
Sum of electronic and zero-point Energies -3226.041667 Eh
Sum of electronic and thermal Energies -3226.028739 Eh
Sum of electronic and thermal Enthalpies -3226.027795 Eh
Sum of electronic and thermal Free Energies -3226.083046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0307 1.6217 2.1371 7.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8178 -115.8255 -107.3710 4.4418 -10.0178 -0.4262

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