GENERAL INFO

Title: /Pathway_c5c4_cat TS2C_LS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36297
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: -4796.21919759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0781 -2.2611 -7.1287 7.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.1875 -310.1002 -309.3648 -0.2080 -2.8207 2.2927

JOB |

Energies

Energy Value Units
SCF Done: -4796.21919759 Eh
Zero-point correction 0.730137 Eh
Thermal correction to Energy 0.773917 Eh
Thermal correction to Enthalpy 0.774862 Eh
Thermal correction to Gibbs Free Energy 0.656427 Eh
Sum of electronic and zero-point Energies -4795.489060 Eh
Sum of electronic and thermal Energies -4795.445280 Eh
Sum of electronic and thermal Enthalpies -4795.444336 Eh
Sum of electronic and thermal Free Energies -4795.562771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0781 -2.2611 -7.1287 7.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.1874 -310.1000 -309.3648 -0.2080 -2.8207 2.2928

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