GENERAL INFO

Title: /Catalytic_cycle_for_EDA_complex_formation_and_radical_generation DABCOradical+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330676
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C6H12N2
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: 1 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: -345.086594378 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0037 -0.0006 0.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0013 -35.4937 -35.5027 -0.0244 -0.0070 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -345.086594378 Eh
Zero-point correction 0.186433 Eh
Thermal correction to Energy 0.192704 Eh
Thermal correction to Enthalpy 0.193648 Eh
Thermal correction to Gibbs Free Energy 0.155196 Eh
Sum of electronic and zero-point Energies -344.900162 Eh
Sum of electronic and thermal Energies -344.893891 Eh
Sum of electronic and thermal Enthalpies -344.892946 Eh
Sum of electronic and thermal Free Energies -344.931399 Eh

Spin

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0037 -0.0006 0.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0013 -35.4937 -35.5027 -0.0244 -0.0070 -0.0018

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