GENERAL INFO

Title: Cu_tfmb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33608
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C31H42CuF3N2
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: -3256.92844981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7547 -0.4179 6.8267 9.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4643 -226.2126 -172.7760 1.5575 38.9590 0.5350

JOB |

Energies

Energy Value Units
SCF Done: -3256.92844981 Eh
Zero-point correction 0.669473 Eh
Thermal correction to Energy 0.709480 Eh
Thermal correction to Enthalpy 0.710424 Eh
Thermal correction to Gibbs Free Energy 0.593247 Eh
Sum of electronic and zero-point Energies -3256.258977 Eh
Sum of electronic and thermal Energies -3256.218970 Eh
Sum of electronic and thermal Enthalpies -3256.218025 Eh
Sum of electronic and thermal Free Energies -3256.335203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7547 -0.4179 6.8267 9.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4643 -226.2125 -172.7759 1.5575 38.9590 0.5350

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