GENERAL INFO

Title: /Mechanism_A fig1_ts_IV-V
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2752
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: -2772.22260283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4789 4.9280 -0.3741 7.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8070 -152.1087 -206.3300 -30.4392 39.0145 10.2973

JOB |

Energies

Energy Value Units
SCF Done: -2772.22260283 Eh
Zero-point correction 0.279258 Eh
Thermal correction to Energy 0.307857 Eh
Thermal correction to Enthalpy 0.308801 Eh
Thermal correction to Gibbs Free Energy 0.218780 Eh
Sum of electronic and zero-point Energies -2771.943345 Eh
Sum of electronic and thermal Energies -2771.914746 Eh
Sum of electronic and thermal Enthalpies -2771.913802 Eh
Sum of electronic and thermal Free Energies -2772.003822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4789 4.9280 -0.3742 7.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8069 -152.1087 -206.3300 -30.4391 39.0145 10.2973

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