GENERAL INFO

Title: /Mechanism_B fig2_ts_III-2a
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2757
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: C8H10BF4N2O2KS
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1992.89181167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2028 8.8187 1.0586 10.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4912 -83.8617 -143.4941 0.2138 27.0975 11.9426

JOB |

Energies

Energy Value Units
SCF Done: -1992.89181167 Eh
Zero-point correction 0.189881 Eh
Thermal correction to Energy 0.210441 Eh
Thermal correction to Enthalpy 0.211385 Eh
Thermal correction to Gibbs Free Energy 0.140582 Eh
Sum of electronic and zero-point Energies -1992.701931 Eh
Sum of electronic and thermal Energies -1992.681371 Eh
Sum of electronic and thermal Enthalpies -1992.680427 Eh
Sum of electronic and thermal Free Energies -1992.751230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2028 8.8187 1.0586 10.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4912 -83.8617 -143.4941 0.2139 27.0975 11.9426

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