GENERAL INFO

Title: Cu_pCF3styr_CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33611
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C37H44CuF3N2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3637.39875214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4782 3.8080 9.7535 13.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1009 -278.7116 -215.5431 -8.8438 36.3812 -7.8426

JOB |

Energies

Energy Value Units
SCF Done: -3637.39875214 Eh
Zero-point correction 0.734076 Eh
Thermal correction to Energy 0.781725 Eh
Thermal correction to Enthalpy 0.782670 Eh
Thermal correction to Gibbs Free Energy 0.646973 Eh
Sum of electronic and zero-point Energies -3636.664676 Eh
Sum of electronic and thermal Energies -3636.617027 Eh
Sum of electronic and thermal Enthalpies -3636.616083 Eh
Sum of electronic and thermal Free Energies -3636.751779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4783 3.8080 9.7535 13.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1009 -278.7116 -215.5432 -8.8438 36.3812 -7.8427

Report data Creative Commons License
This HTML file Creative Commons License