GENERAL INFO

Title: /Solv_Opt/B97D3/TS_isom TS_isom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17914
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): RB97D3
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: -1690.66029421 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0103 -44.8482 -13.7394 48.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.6010 -740.2203 -386.6735 -133.9480 -25.8192 -144.3965

JOB |

Energies

Energy Value Units
SCF Done: -1690.66029422 Eh
Zero-point correction 0.465351 Eh
Thermal correction to Energy 0.506988 Eh
Thermal correction to Enthalpy 0.507932 Eh
Thermal correction to Gibbs Free Energy 0.386701 Eh
Sum of electronic and zero-point Energies -1690.194943 Eh
Sum of electronic and thermal Energies -1690.153306 Eh
Sum of electronic and thermal Enthalpies -1690.152362 Eh
Sum of electronic and thermal Free Energies -1690.273593 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9242 -44.5805 -14.0975 48.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.4784 -736.3140 -389.8473 -131.9849 -26.2381 -147.7186

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