GENERAL INFO

Title: /Pathway_c5c4_cat TS4C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Villar-Yanez, Alba
Formula: C38H42AlBrNO6
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -4796.27551501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9456 -1.1388 -1.6813 16.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.2829 -306.4087 -301.5484 10.1210 -11.6048 -5.3817

JOB |

Energies

Energy Value Units
SCF Done: -4796.27551501 Eh
Zero-point correction 0.732413 Eh
Thermal correction to Energy 0.776575 Eh
Thermal correction to Enthalpy 0.777520 Eh
Thermal correction to Gibbs Free Energy 0.656146 Eh
Sum of electronic and zero-point Energies -4795.543102 Eh
Sum of electronic and thermal Energies -4795.498940 Eh
Sum of electronic and thermal Enthalpies -4795.497995 Eh
Sum of electronic and thermal Free Energies -4795.619369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9456 -1.1388 -1.6813 16.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.2831 -306.4086 -301.5484 10.1210 -11.6048 -5.3817

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