GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ Radical_attack_TS_C3_position
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330663
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C15H17N2
Calculation type: Geometry optimization TS
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: -691.065988577 Eh

Spin

S^2

S**2 before annihilation = 0.7880

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5236 -9.6411 -0.5580 12.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9766 -111.0309 -102.6758 -22.2825 -3.5071 3.5299

JOB |

Energies

Energy Value Units
SCF Done: -691.065988577 Eh
Zero-point correction 0.286279 Eh
Thermal correction to Energy 0.301975 Eh
Thermal correction to Enthalpy 0.302919 Eh
Thermal correction to Gibbs Free Energy 0.242222 Eh
Sum of electronic and zero-point Energies -690.779710 Eh
Sum of electronic and thermal Energies -690.764013 Eh
Sum of electronic and thermal Enthalpies -690.763069 Eh
Sum of electronic and thermal Free Energies -690.823766 Eh

Spin

S^2

S**2 before annihilation = 0.7880

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5236 -9.6411 -0.5580 12.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9766 -111.0309 -102.6758 -22.2825 -3.5071 3.5299

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