GENERAL INFO

Title: /Catalytic_cycle_for_EDA_complex_formation_and_radical_generation EDA_complex_DABCO_as_donor
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330680
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C22H29N3O4
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: 0 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: -1320.61329990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6476 1.6719 -0.1642 4.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4659 -183.2338 -176.2458 -26.1422 -0.5940 4.0646

JOB |

Energies

Energy Value Units
SCF Done: -1320.61329990 Eh
Zero-point correction 0.498052 Eh
Thermal correction to Energy 0.524397 Eh
Thermal correction to Enthalpy 0.525341 Eh
Thermal correction to Gibbs Free Energy 0.437049 Eh
Sum of electronic and zero-point Energies -1320.115248 Eh
Sum of electronic and thermal Energies -1320.088903 Eh
Sum of electronic and thermal Enthalpies -1320.087959 Eh
Sum of electronic and thermal Free Energies -1320.176251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6476 1.6719 -0.1642 4.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4659 -183.2338 -176.2458 -26.1422 -0.5940 4.0646

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