GENERAL INFO

Title: 12-c2A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120661
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: -1952.98157738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0338 -0.5710 1.4235 2.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2984 -210.8682 -284.6294 -12.1161 19.2893 -16.6363

JOB |

Energies

Energy Value Units
SCF Done: -1952.98157738 Eh
Zero-point correction 0.404165 Eh
Thermal correction to Energy 0.468116 Eh
Thermal correction to Enthalpy 0.469393 Eh
Thermal correction to Gibbs Free Energy 0.284125 Eh
Sum of electronic and zero-point Energies -1952.577412 Eh
Sum of electronic and thermal Energies -1952.513461 Eh
Sum of electronic and thermal Enthalpies -1952.512184 Eh
Sum of electronic and thermal Free Energies -1952.697452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0338 -0.5710 1.4235 2.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2984 -210.8681 -284.6293 -12.1162 19.2893 -16.6364

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