GENERAL INFO

Title: /Solv_Opt/B3LYP/TS2 TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17894
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): RB3LYP
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: -1691.38376731 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5342 -45.1450 -12.4674 48.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.7364 -761.7364 -384.3660 -118.0532 -21.1412 -131.9632

JOB |

Energies

Energy Value Units
SCF Done: -1691.38376731 Eh
Zero-point correction 0.473111 Eh
Thermal correction to Energy 0.515675 Eh
Thermal correction to Enthalpy 0.516619 Eh
Thermal correction to Gibbs Free Energy 0.393727 Eh
Sum of electronic and zero-point Energies -1690.910656 Eh
Sum of electronic and thermal Energies -1690.868093 Eh
Sum of electronic and thermal Enthalpies -1690.867149 Eh
Sum of electronic and thermal Free Energies -1690.990040 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.3158 -44.7060 -16.6230 50.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.1011 -752.8325 -395.7942 -164.9152 -45.1749 -170.9659

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