GENERAL INFO

Title: /NLE LCu1WOTf
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C22H24CuF3N2O6S
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: -2307.61968108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1173 0.6000 -9.9439 12.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8755 -186.2682 -294.1452 101.8877 31.3144 -110.0902

JOB |

Energies

Energy Value Units
SCF Done: -2307.61968108 Eh
Zero-point correction 0.448883 Eh
Thermal correction to Energy 0.483372 Eh
Thermal correction to Enthalpy 0.484316 Eh
Thermal correction to Gibbs Free Energy 0.379723 Eh
Sum of electronic and zero-point Energies -2307.170798 Eh
Sum of electronic and thermal Energies -2307.136309 Eh
Sum of electronic and thermal Enthalpies -2307.135365 Eh
Sum of electronic and thermal Free Energies -2307.239958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1173 0.6000 -9.9439 12.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8756 -186.2682 -294.1452 101.8876 31.3144 -110.0901

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