GENERAL INFO

Title: /equilibrium_between_I2_and_the_phthalonitrile_reagent benzyl_CN2_react_radicalanion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330570
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C8H4N2
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: -416.688817698 Eh

Spin

S^2

S**2 before annihilation = 0.7656

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2716 -0.0000 -0.0000 11.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4880 -75.9436 -62.2129 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -416.688817698 Eh
Zero-point correction 0.095820 Eh
Thermal correction to Energy 0.103925 Eh
Thermal correction to Enthalpy 0.104869 Eh
Thermal correction to Gibbs Free Energy 0.061880 Eh
Sum of electronic and zero-point Energies -416.592998 Eh
Sum of electronic and thermal Energies -416.584893 Eh
Sum of electronic and thermal Enthalpies -416.583949 Eh
Sum of electronic and thermal Free Energies -416.626938 Eh

Spin

S^2

S**2 before annihilation = 0.7656

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2716 -0.0000 -0.0000 11.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4880 -75.9436 -62.2129 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License