GENERAL INFO

Title: 13-TS_c2A-c3A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120662
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H19Cs2F3N2O5Pd
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: -1952.95504907 Eh
Zero-point correction 0.403472 Eh
Thermal correction to Energy 0.466605 Eh
Thermal correction to Enthalpy 0.467882 Eh
Thermal correction to Gibbs Free Energy 0.284682 Eh
Sum of electronic and zero-point Energies -1952.551578 Eh
Sum of electronic and thermal Energies -1952.488444 Eh
Sum of electronic and thermal Enthalpies -1952.487167 Eh
Sum of electronic and thermal Free Energies -1952.670367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7959 2.3690 -3.2504 4.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.2164 -224.2454 -268.9401 18.0940 13.3281 17.1101

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