GENERAL INFO

Title: /fragmentation_of_the_EDA_complex_with_Phtl_anion_as_donor phthalimide-rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330509
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C8H4NO2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -512.252245533 Eh

Spin

S^2

S**2 before annihilation = 0.7659

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9721 0.0000 0.0001 8.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7917 -68.5795 -60.7028 0.0000 0.0018 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -512.252245533 Eh
Zero-point correction 0.103253 Eh
Thermal correction to Energy 0.111173 Eh
Thermal correction to Enthalpy 0.112117 Eh
Thermal correction to Gibbs Free Energy 0.068927 Eh
Sum of electronic and zero-point Energies -512.148993 Eh
Sum of electronic and thermal Energies -512.141072 Eh
Sum of electronic and thermal Enthalpies -512.140128 Eh
Sum of electronic and thermal Free Energies -512.183319 Eh

Spin

S^2

S**2 before annihilation = 0.7659

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9721 0.0000 0.0001 8.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7917 -68.5795 -60.7028 0.0000 0.0018 0.0002

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