GENERAL INFO

Title: /Pathway_c4c5_cat Int2_k2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C38H42AlBrNO6
Calculation type: Geometry optimization Minimum
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: -4796.29664253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2636 -3.6037 -2.1239 4.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.3999 -317.6696 -296.7326 2.3372 -8.7028 -16.5116

JOB |

Energies

Energy Value Units
SCF Done: -4796.29664253 Eh
Zero-point correction 0.732028 Eh
Thermal correction to Energy 0.776257 Eh
Thermal correction to Enthalpy 0.777201 Eh
Thermal correction to Gibbs Free Energy 0.656004 Eh
Sum of electronic and zero-point Energies -4795.564615 Eh
Sum of electronic and thermal Energies -4795.520386 Eh
Sum of electronic and thermal Enthalpies -4795.519442 Eh
Sum of electronic and thermal Free Energies -4795.640638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2636 -3.6037 -2.1239 4.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.3999 -317.6696 -296.7325 2.3371 -8.7027 -16.5116

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