GENERAL INFO

Title: I-nega
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: I
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: -11.5726270541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9075 5.7642 -0.0024 14.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6348 -32.8663 -25.9489 15.4899 -0.0064 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -11.5726270541 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001534 Eh
Thermal correction to Enthalpy 0.002557 Eh
Thermal correction to Gibbs Free Energy -0.018457 Eh
Sum of electronic and zero-point Energies -11.572627 Eh
Sum of electronic and thermal Energies -11.571093 Eh
Sum of electronic and thermal Enthalpies -11.570070 Eh
Sum of electronic and thermal Free Energies -11.591084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9075 5.7642 -0.0024 14.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6348 -32.8663 -25.9489 15.4899 -0.0064 0.0028

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