GENERAL INFO

Title: 14-c3A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120663
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H19Cs2F3N2O5Pd
Calculation type: Geometry optimization Minimum
Method(s): AsymmetricI
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: -1952.95789166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0062 1.4217 4.4600 5.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.9138 -220.4737 -268.5949 -19.5716 5.8802 -7.8892

JOB |

Energies

Energy Value Units
SCF Done: -1952.95789166 Eh
Zero-point correction 0.403611 Eh
Thermal correction to Energy 0.467869 Eh
Thermal correction to Enthalpy 0.469146 Eh
Thermal correction to Gibbs Free Energy 0.282634 Eh
Sum of electronic and zero-point Energies -1952.554281 Eh
Sum of electronic and thermal Energies -1952.490022 Eh
Sum of electronic and thermal Enthalpies -1952.488746 Eh
Sum of electronic and thermal Free Energies -1952.675257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0062 1.4217 4.4600 5.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.9139 -220.4738 -268.5950 -19.5716 5.8802 -7.8892

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