GENERAL INFO

Title: 24-c2N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120673
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: -1649.43016446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8344 3.9563 2.6750 4.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2084 -175.7328 -187.8141 37.2149 5.9667 5.9296

JOB |

Energies

Energy Value Units
SCF Done: -1649.43016446 Eh
Zero-point correction 0.386416 Eh
Thermal correction to Energy 0.437159 Eh
Thermal correction to Enthalpy 0.438436 Eh
Thermal correction to Gibbs Free Energy 0.286149 Eh
Sum of electronic and zero-point Energies -1649.043749 Eh
Sum of electronic and thermal Energies -1648.993005 Eh
Sum of electronic and thermal Enthalpies -1648.991728 Eh
Sum of electronic and thermal Free Energies -1649.144015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8344 3.9563 2.6749 4.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2083 -175.7327 -187.8141 37.2149 5.9668 5.9296

Report data Creative Commons License
This HTML file Creative Commons License