GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ RAE_RA_fragmentation_TS_17_1_post_intermediate2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330648
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C8H13O2
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: 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: -463.001274450 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0587 -0.0517 0.3245 1.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4920 -64.4799 -59.0137 0.2976 0.3514 0.5689

JOB |

Energies

Energy Value Units
SCF Done: -463.001274450 Eh
Zero-point correction 0.197849 Eh
Thermal correction to Energy 0.209617 Eh
Thermal correction to Enthalpy 0.210561 Eh
Thermal correction to Gibbs Free Energy 0.156840 Eh
Sum of electronic and zero-point Energies -462.803426 Eh
Sum of electronic and thermal Energies -462.791658 Eh
Sum of electronic and thermal Enthalpies -462.790714 Eh
Sum of electronic and thermal Free Energies -462.844435 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0587 -0.0517 0.3245 1.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4920 -64.4799 -59.0137 0.2976 0.3514 0.5689

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