GENERAL INFO

Title: /Cu/BS1/NHC_CF3 B3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68878
Program: Gaussian 09 AS64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C11H7CuF6N2
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: -1329.30540215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5927 -4.5136 -6.9323 11.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5782 -141.6318 -148.0091 -26.7369 -16.2144 -35.2264

JOB |

Energies

Energy Value Units
SCF Done: -1329.30540215 Eh
Zero-point correction 0.172003 Eh
Thermal correction to Energy 0.190010 Eh
Thermal correction to Enthalpy 0.190954 Eh
Thermal correction to Gibbs Free Energy 0.120694 Eh
Sum of electronic and zero-point Energies -1329.133399 Eh
Sum of electronic and thermal Energies -1329.115392 Eh
Sum of electronic and thermal Enthalpies -1329.114448 Eh
Sum of electronic and thermal Free Energies -1329.184708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5927 -4.5136 -6.9323 11.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5782 -141.6318 -148.0092 -26.7369 -16.2144 -35.2264

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