GENERAL INFO

Title: 38-c9N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120691
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C25H19F3N2O2Pd
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: -1649.41220442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2748 -7.8721 -0.2290 12.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6925 -166.9194 -198.5256 25.3913 2.8971 -3.2288

JOB |

Energies

Energy Value Units
SCF Done: -1649.41220442 Eh
Zero-point correction 0.386868 Eh
Thermal correction to Energy 0.436922 Eh
Thermal correction to Enthalpy 0.438199 Eh
Thermal correction to Gibbs Free Energy 0.287431 Eh
Sum of electronic and zero-point Energies -1649.025336 Eh
Sum of electronic and thermal Energies -1648.975282 Eh
Sum of electronic and thermal Enthalpies -1648.974006 Eh
Sum of electronic and thermal Free Energies -1649.124774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2748 -7.8721 -0.2290 12.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6926 -166.9194 -198.5256 25.3913 2.8971 -3.2288

Report data Creative Commons License
This HTML file Creative Commons License