GENERAL INFO

Title: /Solv_Opt/B3LYP/TS3 TS3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17904
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: -1691.38672781 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8728 -33.6694 -15.7656 38.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.1454 -569.4388 -441.1117 -70.9134 -2.1335 -96.1050

JOB |

Energies

Energy Value Units
SCF Done: -1691.38672781 Eh
Zero-point correction 0.474443 Eh
Thermal correction to Energy 0.516654 Eh
Thermal correction to Enthalpy 0.517598 Eh
Thermal correction to Gibbs Free Energy 0.393460 Eh
Sum of electronic and zero-point Energies -1690.912285 Eh
Sum of electronic and thermal Energies -1690.870074 Eh
Sum of electronic and thermal Enthalpies -1690.869130 Eh
Sum of electronic and thermal Free Energies -1690.993267 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4680 -33.6179 -15.5254 37.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.6529 -550.2502 -438.2885 -68.7838 -7.2664 -105.2911

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