GENERAL INFO

Title: 07-TS_c7A-c8A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120656
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C25H18CsF3N2O2Pd
Calculation type: Single point Structure
Method(s): AsymmetricIEFPCM
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Mesitylene
Eps= 2.265000
Eps(inf)= 2.248200

JOB |

Energies

Energy Value Units
SCF Done: -1668.71551926 Eh
Zero-point correction 0.372993 Eh
Thermal correction to Energy 0.425740 Eh
Thermal correction to Enthalpy 0.427017 Eh
Thermal correction to Gibbs Free Energy 0.265258 Eh
Sum of electronic and zero-point Energies -1668.342526 Eh
Sum of electronic and thermal Energies -1668.289779 Eh
Sum of electronic and thermal Enthalpies -1668.288502 Eh
Sum of electronic and thermal Free Energies -1668.450261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8694 0.3260 0.9504 15.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2210 -212.7815 -211.7437 55.3420 11.0809 6.0431

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