GENERAL INFO

Title: /Pathway_c4c5_cat TS4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
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: -4796.26778308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3169 -0.0980 4.2571 10.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.6789 -321.4060 -311.7615 1.3070 -51.3144 -4.6018

JOB |

Energies

Energy Value Units
SCF Done: -4796.26778308 Eh
Zero-point correction 0.732630 Eh
Thermal correction to Energy 0.776183 Eh
Thermal correction to Enthalpy 0.777127 Eh
Thermal correction to Gibbs Free Energy 0.659163 Eh
Sum of electronic and zero-point Energies -4795.535154 Eh
Sum of electronic and thermal Energies -4795.491600 Eh
Sum of electronic and thermal Enthalpies -4795.490656 Eh
Sum of electronic and thermal Free Energies -4795.608620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3169 -0.0980 4.2571 10.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.6789 -321.4061 -311.7615 1.3071 -51.3144 -4.6018

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