GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ deprotonation_phthalimide_TS_10_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330655
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C23H21N3O2
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: -1 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: -1203.55859046 Eh

Spin

S^2

S**2 before annihilation = 0.7703

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0130 12.3613 -1.2814 18.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1513 -196.6271 -191.6852 -54.4368 13.7394 4.8630

JOB |

Energies

Energy Value Units
SCF Done: -1203.55859046 Eh
Zero-point correction 0.389256 Eh
Thermal correction to Energy 0.413857 Eh
Thermal correction to Enthalpy 0.414801 Eh
Thermal correction to Gibbs Free Energy 0.331848 Eh
Sum of electronic and zero-point Energies -1203.169335 Eh
Sum of electronic and thermal Energies -1203.144733 Eh
Sum of electronic and thermal Enthalpies -1203.143789 Eh
Sum of electronic and thermal Free Energies -1203.226743 Eh

Spin

S^2

S**2 before annihilation = 0.7703

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0130 12.3613 -1.2814 18.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1513 -196.6271 -191.6852 -54.4368 13.7394 4.8630

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