GENERAL INFO

Title: 19-TS_c5A-c6A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120668
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H19Cs2F3N2O5Pd
Calculation type: Geometry optimization TS
Method(s):
Temperature 403.150 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 (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: -1952.97514612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2582 -1.7734 -0.7210 2.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8893 -249.0513 -255.0970 38.6199 -27.5330 -3.6691

JOB |

Energies

Energy Value Units
SCF Done: -1952.97514612 Eh
Zero-point correction 0.402207 Eh
Thermal correction to Energy 0.466560 Eh
Thermal correction to Enthalpy 0.467837 Eh
Thermal correction to Gibbs Free Energy 0.278638 Eh
Sum of electronic and zero-point Energies -1952.572939 Eh
Sum of electronic and thermal Energies -1952.508586 Eh
Sum of electronic and thermal Enthalpies -1952.507309 Eh
Sum of electronic and thermal Free Energies -1952.696508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2582 -1.7734 -0.7210 2.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8893 -249.0515 -255.0971 38.6199 -27.5329 -3.6691

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