GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ RAE_RA_fragmentation_TS_17_1_post_intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330649
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C16H17NO4
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: -975.460096242 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0225 5.8720 -5.5784 8.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1739 -139.8608 -140.7499 12.1626 -8.5783 0.4933

JOB |

Energies

Energy Value Units
SCF Done: -975.460096242 Eh
Zero-point correction 0.307449 Eh
Thermal correction to Energy 0.326214 Eh
Thermal correction to Enthalpy 0.327158 Eh
Thermal correction to Gibbs Free Energy 0.256950 Eh
Sum of electronic and zero-point Energies -975.152647 Eh
Sum of electronic and thermal Energies -975.133883 Eh
Sum of electronic and thermal Enthalpies -975.132938 Eh
Sum of electronic and thermal Free Energies -975.203146 Eh

Spin

S^2

S**2 before annihilation = 0.7567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0225 5.8720 -5.5784 8.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1739 -139.8608 -140.7499 12.1627 -8.5783 0.4933

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