GENERAL INFO

Title: /Solv_Opt/B97D3/TS1 TS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17916
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 24 Al 1 Cl 6 I 1 N 1 O 4
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: -1502.11996175 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7191 -32.3241 -14.0739 36.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.1516 -562.2783 -352.2757 -75.6432 -24.2909 -115.5115

JOB |

Energies

Energy Value Units
SCF Done: -1502.11996175 Eh
Zero-point correction 0.449454 Eh
Thermal correction to Energy 0.488710 Eh
Thermal correction to Enthalpy 0.489654 Eh
Thermal correction to Gibbs Free Energy 0.372467 Eh
Sum of electronic and zero-point Energies -1501.670507 Eh
Sum of electronic and thermal Energies -1501.631252 Eh
Sum of electronic and thermal Enthalpies -1501.630308 Eh
Sum of electronic and thermal Free Energies -1501.747495 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0796 -29.6408 -12.4517 34.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.9709 -525.2575 -344.0992 -76.5738 -23.5802 -103.7030

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