GENERAL INFO

Title: TS-I1-I2-Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C8H5CuF6I
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 323.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1115.46924944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2216 -49.7090 -7.0668 52.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1800 -629.5841 -127.8398 -143.1579 -27.0454 -64.1991

JOB |

Energies

Energy Value Units
SCF Done: -1115.46924944 Eh
Zero-point correction 0.113899 Eh
Thermal correction to Energy 0.133145 Eh
Thermal correction to Enthalpy 0.134168 Eh
Thermal correction to Gibbs Free Energy 0.060869 Eh
Sum of electronic and zero-point Energies -1115.355350 Eh
Sum of electronic and thermal Energies -1115.336105 Eh
Sum of electronic and thermal Enthalpies -1115.335082 Eh
Sum of electronic and thermal Free Energies -1115.408380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2216 -49.7090 -7.0668 52.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1800 -629.5841 -127.8398 -143.1579 -27.0454 -64.1991

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