GENERAL INFO

Title: TS-I4-I5-Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C10H12CuF3INO
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: 0 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: -1026.18494483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5447 -8.5453 5.4480 11.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0228 -266.1214 -99.7840 -64.5334 11.0214 49.9628

JOB |

Energies

Energy Value Units
SCF Done: -1026.18494483 Eh
Zero-point correction 0.205093 Eh
Thermal correction to Energy 0.227786 Eh
Thermal correction to Enthalpy 0.228809 Eh
Thermal correction to Gibbs Free Energy 0.146341 Eh
Sum of electronic and zero-point Energies -1025.979852 Eh
Sum of electronic and thermal Energies -1025.957159 Eh
Sum of electronic and thermal Enthalpies -1025.956136 Eh
Sum of electronic and thermal Free Energies -1026.038604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5447 -8.5453 5.4480 11.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0228 -266.1214 -99.7840 -64.5334 11.0214 49.9628

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