GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ Radical_attack_TS_C3_position_post_intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330661
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C15H17N2
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: -691.088729618 Eh

Spin

S^2

S**2 before annihilation = 0.8145

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0674 -9.5213 -0.6493 11.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2719 -110.4720 -102.6033 -22.3353 -2.5295 4.4189

JOB |

Energies

Energy Value Units
SCF Done: -691.088729618 Eh
Zero-point correction 0.288517 Eh
Thermal correction to Energy 0.303930 Eh
Thermal correction to Enthalpy 0.304874 Eh
Thermal correction to Gibbs Free Energy 0.245514 Eh
Sum of electronic and zero-point Energies -690.800213 Eh
Sum of electronic and thermal Energies -690.784799 Eh
Sum of electronic and thermal Enthalpies -690.783855 Eh
Sum of electronic and thermal Free Energies -690.843216 Eh

Spin

S^2

S**2 before annihilation = 0.8145

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0674 -9.5213 -0.6493 11.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2719 -110.4720 -102.6033 -22.3353 -2.5295 4.4189

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