GENERAL INFO

Title: /Catalytic_cycle_for_EDA_complex_formation_and_radical_generation R_radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330677
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C7H13
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: -274.469177486 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3332 0.0001 -0.4507 0.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4488 -44.7018 -45.5028 0.0003 -1.1459 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -274.469177486 Eh
Zero-point correction 0.185395 Eh
Thermal correction to Energy 0.192854 Eh
Thermal correction to Enthalpy 0.193799 Eh
Thermal correction to Gibbs Free Energy 0.153283 Eh
Sum of electronic and zero-point Energies -274.283783 Eh
Sum of electronic and thermal Energies -274.276323 Eh
Sum of electronic and thermal Enthalpies -274.275379 Eh
Sum of electronic and thermal Free Energies -274.315894 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3332 0.0001 -0.4507 0.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4488 -44.7018 -45.5028 0.0003 -1.1459 0.0001

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