GENERAL INFO

Title: /Catalytic_cycle_for_EDA_complex_formation_and_radical_generation phthalimide-anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330675
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C8H4NO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

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
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -512.469318100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2844 -0.0001 -0.0010 13.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0823 -83.9029 -64.9801 0.0000 -0.0043 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -512.469318100 Eh
Zero-point correction 0.104540 Eh
Thermal correction to Energy 0.111995 Eh
Thermal correction to Enthalpy 0.112939 Eh
Thermal correction to Gibbs Free Energy 0.071938 Eh
Sum of electronic and zero-point Energies -512.364778 Eh
Sum of electronic and thermal Energies -512.357323 Eh
Sum of electronic and thermal Enthalpies -512.356379 Eh
Sum of electronic and thermal Free Energies -512.397380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2844 -0.0001 -0.0010 13.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0823 -83.9029 -64.9801 0.0000 -0.0043 -0.0001

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