GENERAL INFO

Title: 16-c4A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120665
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: -1952.94704539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9250 2.0659 -3.7501 15.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0379 -239.0008 -282.4231 0.1819 -15.6837 10.4676

JOB |

Energies

Energy Value Units
SCF Done: -1952.94704539 Eh
Zero-point correction 0.403641 Eh
Thermal correction to Energy 0.468139 Eh
Thermal correction to Enthalpy 0.469416 Eh
Thermal correction to Gibbs Free Energy 0.280577 Eh
Sum of electronic and zero-point Energies -1952.543404 Eh
Sum of electronic and thermal Energies -1952.478906 Eh
Sum of electronic and thermal Enthalpies -1952.477630 Eh
Sum of electronic and thermal Free Energies -1952.666469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9250 2.0658 -3.7502 15.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0379 -239.0008 -282.4231 0.1819 -15.6837 10.4676

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