GENERAL INFO

Title: 15-TS_c3A-c4A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120664
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: -1952.91800317 Eh
Zero-point correction 0.397468 Eh
Thermal correction to Energy 0.461462 Eh
Thermal correction to Enthalpy 0.462739 Eh
Thermal correction to Gibbs Free Energy 0.273599 Eh
Sum of electronic and zero-point Energies -1952.520536 Eh
Sum of electronic and thermal Energies -1952.456541 Eh
Sum of electronic and thermal Enthalpies -1952.455264 Eh
Sum of electronic and thermal Free Energies -1952.644404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0466 -1.4891 -5.6630 11.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2924 -233.7136 -254.5903 33.7615 -17.4975 11.7726

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