GENERAL INFO

Title: /Ni/BS1/NHC_CF3 A2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68945
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C11H7BrF6N2Ni
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: -3874.35141135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9189 1.9585 0.2444 10.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6513 -133.8045 -128.9217 3.2408 13.2206 -4.4592

JOB |

Energies

Energy Value Units
SCF Done: -3874.35141135 Eh
Zero-point correction 0.173773 Eh
Thermal correction to Energy 0.193541 Eh
Thermal correction to Enthalpy 0.194486 Eh
Thermal correction to Gibbs Free Energy 0.120586 Eh
Sum of electronic and zero-point Energies -3874.177638 Eh
Sum of electronic and thermal Energies -3874.157870 Eh
Sum of electronic and thermal Enthalpies -3874.156926 Eh
Sum of electronic and thermal Free Energies -3874.230825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9188 1.9585 0.2444 10.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6512 -133.8044 -128.9217 3.2408 13.2206 -4.4592

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