GENERAL INFO

Title: 06-c7A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120655
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C25H18CsF3N2O2Pd
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: -1668.75097403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1849 1.2965 1.7372 16.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0875 -192.6988 -213.4986 59.2931 15.2546 6.9270

JOB |

Energies

Energy Value Units
SCF Done: -1668.75097403 Eh
Zero-point correction 0.375170 Eh
Thermal correction to Energy 0.428105 Eh
Thermal correction to Enthalpy 0.429382 Eh
Thermal correction to Gibbs Free Energy 0.270280 Eh
Sum of electronic and zero-point Energies -1668.375804 Eh
Sum of electronic and thermal Energies -1668.322869 Eh
Sum of electronic and thermal Enthalpies -1668.321592 Eh
Sum of electronic and thermal Free Energies -1668.480694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1849 1.2965 1.7372 16.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0875 -192.6988 -213.4986 59.2931 15.2546 6.9270

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