GENERAL INFO

Title: 18-c5A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120667
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H19Cs2F3N2O5Pd
Calculation type: Geometry optimization Minimum
Method(s): AsymmetricIEFPCM
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: -1953.00062356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5531 -0.8397 -1.4765 1.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3928 -236.5367 -261.3927 34.6121 -22.0840 -3.1832

JOB |

Energies

Energy Value Units
SCF Done: -1953.00062356 Eh
Zero-point correction 0.403524 Eh
Thermal correction to Energy 0.468407 Eh
Thermal correction to Enthalpy 0.469684 Eh
Thermal correction to Gibbs Free Energy 0.279824 Eh
Sum of electronic and zero-point Energies -1952.597100 Eh
Sum of electronic and thermal Energies -1952.532216 Eh
Sum of electronic and thermal Enthalpies -1952.530939 Eh
Sum of electronic and thermal Free Energies -1952.720799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5531 -0.8397 -1.4765 1.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3930 -236.5368 -261.3928 34.6121 -22.0840 -3.1832

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