GENERAL INFO

Title: /Solv_Opt/M06_2x/TS_isom TS_isom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17893
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 28 H 24 Al 1 Cl 6 I 1 N 1 O 6
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 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 1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157

JOB |

Energies

Energy Value Units
SCF Done: -1690.50463167 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3977 -44.2249 -14.2046 48.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.6013 -725.4251 -388.5116 -136.9941 -27.8854 -150.7267

JOB |

Energies

Energy Value Units
SCF Done: -1690.50463167 Eh
Zero-point correction 0.481076 Eh
Thermal correction to Energy 0.522024 Eh
Thermal correction to Enthalpy 0.522968 Eh
Thermal correction to Gibbs Free Energy 0.402352 Eh
Sum of electronic and zero-point Energies -1690.023556 Eh
Sum of electronic and thermal Energies -1689.982608 Eh
Sum of electronic and thermal Enthalpies -1689.981663 Eh
Sum of electronic and thermal Free Energies -1690.102279 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4435 -43.8763 -14.0334 47.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.1704 -717.9797 -387.7636 -136.8069 -27.7191 -147.3773

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