GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ deprotonation_phthalimide_TS_10_4_post_intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330653
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C23H21N3O2
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: -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: -1203.59634705 Eh

Spin

S^2

S**2 before annihilation = 0.7653

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8376 22.9745 -4.1742 24.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3723 -268.6930 -196.1233 -5.3376 7.4182 16.0843

JOB |

Energies

Energy Value Units
SCF Done: -1203.59634705 Eh
Zero-point correction 0.394755 Eh
Thermal correction to Energy 0.419931 Eh
Thermal correction to Enthalpy 0.420875 Eh
Thermal correction to Gibbs Free Energy 0.335330 Eh
Sum of electronic and zero-point Energies -1203.201592 Eh
Sum of electronic and thermal Energies -1203.176416 Eh
Sum of electronic and thermal Enthalpies -1203.175472 Eh
Sum of electronic and thermal Free Energies -1203.261017 Eh

Spin

S^2

S**2 before annihilation = 0.7653

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8376 22.9745 -4.1742 24.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3723 -268.6930 -196.1233 -5.3376 7.4182 16.0843

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