GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ deprotonation_DABCO_TS_9_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330659
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C21H29N4
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: -1036.35605410 Eh

Spin

S^2

S**2 before annihilation = 0.7702

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5033 5.7359 -2.8976 17.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9833 -159.1030 -154.3099 19.5228 -8.9471 4.6011

JOB |

Energies

Energy Value Units
SCF Done: -1036.35605410 Eh
Zero-point correction 0.472233 Eh
Thermal correction to Energy 0.495216 Eh
Thermal correction to Enthalpy 0.496160 Eh
Thermal correction to Gibbs Free Energy 0.418881 Eh
Sum of electronic and zero-point Energies -1035.883821 Eh
Sum of electronic and thermal Energies -1035.860838 Eh
Sum of electronic and thermal Enthalpies -1035.859894 Eh
Sum of electronic and thermal Free Energies -1035.937174 Eh

Spin

S^2

S**2 before annihilation = 0.7702

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5033 5.7359 -2.8976 17.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9833 -159.1030 -154.3099 19.5228 -8.9471 4.6011

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