GENERAL INFO

Title: Cu_tfmb_CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33609
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C32H42CuF3N2O2
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: -3445.59821529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7358 -0.1082 7.0356 9.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6064 -241.3910 -189.1122 3.2086 40.5154 3.4250

JOB |

Energies

Energy Value Units
SCF Done: -3445.59821529 Eh
Zero-point correction 0.682380 Eh
Thermal correction to Energy 0.726509 Eh
Thermal correction to Enthalpy 0.727453 Eh
Thermal correction to Gibbs Free Energy 0.601301 Eh
Sum of electronic and zero-point Energies -3444.915835 Eh
Sum of electronic and thermal Energies -3444.871706 Eh
Sum of electronic and thermal Enthalpies -3444.870762 Eh
Sum of electronic and thermal Free Energies -3444.996914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7358 -0.1082 7.0356 9.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6065 -241.3909 -189.1121 3.2086 40.5153 3.4250

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