GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ reference_substrate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330674
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C8H4N2
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: -416.595718234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6838 -0.0000 0.0000 10.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1182 -59.8454 -57.6904 0.0001 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -416.595718234 Eh
Zero-point correction 0.098764 Eh
Thermal correction to Energy 0.106641 Eh
Thermal correction to Enthalpy 0.107585 Eh
Thermal correction to Gibbs Free Energy 0.065749 Eh
Sum of electronic and zero-point Energies -416.496954 Eh
Sum of electronic and thermal Energies -416.489077 Eh
Sum of electronic and thermal Enthalpies -416.488133 Eh
Sum of electronic and thermal Free Energies -416.529969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6838 -0.0000 0.0000 10.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1182 -59.8454 -57.6904 0.0001 -0.0001 -0.0001

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