GENERAL INFO

Title: /NLE LCu1HFIP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C24H23CuF6N2O3
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2058.91858131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0484 -12.5389 -1.2302 12.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8346 -375.3273 -205.5842 -27.4447 -24.5707 -101.6239

JOB |

Energies

Energy Value Units
SCF Done: -2058.91858131 Eh
Zero-point correction 0.445745 Eh
Thermal correction to Energy 0.479219 Eh
Thermal correction to Enthalpy 0.480164 Eh
Thermal correction to Gibbs Free Energy 0.377497 Eh
Sum of electronic and zero-point Energies -2058.472837 Eh
Sum of electronic and thermal Energies -2058.439362 Eh
Sum of electronic and thermal Enthalpies -2058.438418 Eh
Sum of electronic and thermal Free Energies -2058.541085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0484 -12.5389 -1.2302 12.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8346 -375.3271 -205.5841 -27.4447 -24.5707 -101.6236

Report data Creative Commons License
This HTML file Creative Commons License