GENERAL INFO

Title: /Mechanism_A fig1_ts_VI-VII
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2763
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: -2772.33348604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.8385 6.5572 4.7019 25.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0560 -138.4104 -200.5199 -38.2713 -1.9908 30.1052

JOB |

Energies

Energy Value Units
SCF Done: -2772.33348604 Eh
Zero-point correction 0.281844 Eh
Thermal correction to Energy 0.310136 Eh
Thermal correction to Enthalpy 0.311080 Eh
Thermal correction to Gibbs Free Energy 0.222021 Eh
Sum of electronic and zero-point Energies -2772.051642 Eh
Sum of electronic and thermal Energies -2772.023350 Eh
Sum of electronic and thermal Enthalpies -2772.022406 Eh
Sum of electronic and thermal Free Energies -2772.111466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.8385 6.5572 4.7019 25.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0560 -138.4104 -200.5199 -38.2713 -1.9908 30.1051

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