GENERAL INFO

Title: 34-c4N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120683
Program: Gaussian 16 ES64L-G16RevA.03
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: -1649.43031525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8595 -7.2044 -1.7632 11.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0710 -157.3513 -204.2465 -22.9647 -0.4045 -17.2958

JOB |

Energies

Energy Value Units
SCF Done: -1649.43031525 Eh
Zero-point correction 0.386482 Eh
Thermal correction to Energy 0.437494 Eh
Thermal correction to Enthalpy 0.438771 Eh
Thermal correction to Gibbs Free Energy 0.284466 Eh
Sum of electronic and zero-point Energies -1649.043833 Eh
Sum of electronic and thermal Energies -1648.992821 Eh
Sum of electronic and thermal Enthalpies -1648.991545 Eh
Sum of electronic and thermal Free Energies -1649.145849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8595 -7.2044 -1.7632 11.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0711 -157.3513 -204.2465 -22.9646 -0.4045 -17.2958

Report data Creative Commons License
This HTML file Creative Commons License