GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ Radical_attack_TS_11_5_pre_intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330665
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: -691.075469932 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0744 -8.8996 -3.1066 10.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2679 -104.1012 -102.9090 -19.2332 -6.9799 2.1837

JOB |

Energies

Energy Value Units
SCF Done: -691.075469932 Eh
Zero-point correction 0.285134 Eh
Thermal correction to Energy 0.302433 Eh
Thermal correction to Enthalpy 0.303377 Eh
Thermal correction to Gibbs Free Energy 0.236538 Eh
Sum of electronic and zero-point Energies -690.790336 Eh
Sum of electronic and thermal Energies -690.773037 Eh
Sum of electronic and thermal Enthalpies -690.772093 Eh
Sum of electronic and thermal Free Energies -690.838932 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0744 -8.8996 -3.1066 10.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2679 -104.1012 -102.9090 -19.2332 -6.9799 2.1837

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