GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ RAE_RA_fragmentation_TS_17_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330651
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C16H17NO4
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: -975.413868477 Eh

Spin

S^2

S**2 before annihilation = 0.7731

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9998 2.4104 4.3830 7.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8621 -145.0115 -136.2699 -7.0018 -7.8951 -2.2707

JOB |

Energies

Energy Value Units
SCF Done: -975.413868477 Eh
Zero-point correction 0.305846 Eh
Thermal correction to Energy 0.323813 Eh
Thermal correction to Enthalpy 0.324757 Eh
Thermal correction to Gibbs Free Energy 0.258108 Eh
Sum of electronic and zero-point Energies -975.108023 Eh
Sum of electronic and thermal Energies -975.090056 Eh
Sum of electronic and thermal Enthalpies -975.089112 Eh
Sum of electronic and thermal Free Energies -975.155761 Eh

Spin

S^2

S**2 before annihilation = 0.7731

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9998 2.4104 4.3831 7.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8621 -145.0115 -136.2699 -7.0018 -7.8951 -2.2707

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