GENERAL INFO

Title: /Pathway_c4c5_cat TS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36244
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: -4796.24961430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0283 1.8993 -10.8425 14.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.8871 -314.6141 -313.0967 22.1330 -22.5252 1.3587

JOB |

Energies

Energy Value Units
SCF Done: -4796.24961430 Eh
Zero-point correction 0.730671 Eh
Thermal correction to Energy 0.775068 Eh
Thermal correction to Enthalpy 0.776012 Eh
Thermal correction to Gibbs Free Energy 0.655298 Eh
Sum of electronic and zero-point Energies -4795.518944 Eh
Sum of electronic and thermal Energies -4795.474546 Eh
Sum of electronic and thermal Enthalpies -4795.473602 Eh
Sum of electronic and thermal Free Energies -4795.594316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0283 1.8993 -10.8425 14.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.8871 -314.6141 -313.0966 22.1330 -22.5252 1.3587

Report data Creative Commons License
This HTML file Creative Commons License