GENERAL INFO

Title: 20-c6A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120669
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C25H18CsF3N2O2Pd
Calculation type: Single point Structure
Method(s): AsymmetricIEFPCM
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1668.78153540 Eh
Zero-point correction 0.375487 Eh
Thermal correction to Energy 0.428776 Eh
Thermal correction to Enthalpy 0.430053 Eh
Thermal correction to Gibbs Free Energy 0.270392 Eh
Sum of electronic and zero-point Energies -1668.406049 Eh
Sum of electronic and thermal Energies -1668.352759 Eh
Sum of electronic and thermal Enthalpies -1668.351483 Eh
Sum of electronic and thermal Free Energies -1668.511143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6277 2.2904 -6.5465 7.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.8707 -206.3508 -186.8458 -6.5829 -20.8494 3.2135

Report data Creative Commons License
This HTML file Creative Commons License