GENERAL INFO

Title: /Mechanism_A fig1_ts_II-IV_2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2751
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: C14H14BF4N2O4KS2
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: -2772.18536802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2523 7.1457 -2.0201 8.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0762 -166.8510 -179.9441 27.5894 18.3588 28.7788

JOB |

Energies

Energy Value Units
SCF Done: -2772.18536802 Eh
Zero-point correction 0.276451 Eh
Thermal correction to Energy 0.306485 Eh
Thermal correction to Enthalpy 0.307429 Eh
Thermal correction to Gibbs Free Energy 0.210744 Eh
Sum of electronic and zero-point Energies -2771.908917 Eh
Sum of electronic and thermal Energies -2771.878883 Eh
Sum of electronic and thermal Enthalpies -2771.877939 Eh
Sum of electronic and thermal Free Energies -2771.974624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2523 7.1457 -2.0201 8.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0762 -166.8510 -179.9441 27.5894 18.3589 28.7788

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