GENERAL INFO

Title: 08-c8a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120657
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: -1668.76741502 Eh
Zero-point correction 0.376116 Eh
Thermal correction to Energy 0.429000 Eh
Thermal correction to Enthalpy 0.430277 Eh
Thermal correction to Gibbs Free Energy 0.268787 Eh
Sum of electronic and zero-point Energies -1668.391299 Eh
Sum of electronic and thermal Energies -1668.338415 Eh
Sum of electronic and thermal Enthalpies -1668.337138 Eh
Sum of electronic and thermal Free Energies -1668.498628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1984 -2.4897 6.5263 6.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9142 -231.7870 -200.8209 -10.7956 -13.2462 -27.6991

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