GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ Radical_attack_TS_11_5_post_intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330664
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: -691.092551577 Eh

Spin

S^2

S**2 before annihilation = 0.7984

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6912 -3.4333 -3.2698 12.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6447 -106.7288 -100.6309 -9.8508 -8.3668 1.2970

JOB |

Energies

Energy Value Units
SCF Done: -691.092551577 Eh
Zero-point correction 0.288805 Eh
Thermal correction to Energy 0.304231 Eh
Thermal correction to Enthalpy 0.305175 Eh
Thermal correction to Gibbs Free Energy 0.245472 Eh
Sum of electronic and zero-point Energies -690.803747 Eh
Sum of electronic and thermal Energies -690.788321 Eh
Sum of electronic and thermal Enthalpies -690.787376 Eh
Sum of electronic and thermal Free Energies -690.847079 Eh

Spin

S^2

S**2 before annihilation = 0.7984

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6912 -3.4333 -3.2698 12.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6448 -106.7289 -100.6309 -9.8508 -8.3668 1.2970

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