GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ I2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330656
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C15H16N2
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: -690.627889126 Eh

Spin

S^2

S**2 before annihilation = 0.7649

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.0853 -4.7663 1.1415 22.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8980 -122.6834 -106.4910 14.8431 -5.1248 0.3291

JOB |

Energies

Energy Value Units
SCF Done: -690.627889126 Eh
Zero-point correction 0.276361 Eh
Thermal correction to Energy 0.291607 Eh
Thermal correction to Enthalpy 0.292551 Eh
Thermal correction to Gibbs Free Energy 0.233411 Eh
Sum of electronic and zero-point Energies -690.351528 Eh
Sum of electronic and thermal Energies -690.336282 Eh
Sum of electronic and thermal Enthalpies -690.335338 Eh
Sum of electronic and thermal Free Energies -690.394478 Eh

Spin

S^2

S**2 before annihilation = 0.7649

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.0853 -4.7663 1.1415 22.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8980 -122.6834 -106.4910 14.8431 -5.1248 0.3291

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