GENERAL INFO

Title: /Pathway_c4c5_cat Int1_k2_OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36242
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: -4796.27963527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9546 -0.3687 6.8707 7.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.6337 -322.4605 -307.7918 -10.9149 1.1752 4.4839

JOB |

Energies

Energy Value Units
SCF Done: -4796.27963527 Eh
Zero-point correction 0.732503 Eh
Thermal correction to Energy 0.776614 Eh
Thermal correction to Enthalpy 0.777559 Eh
Thermal correction to Gibbs Free Energy 0.658088 Eh
Sum of electronic and zero-point Energies -4795.547132 Eh
Sum of electronic and thermal Energies -4795.503021 Eh
Sum of electronic and thermal Enthalpies -4795.502077 Eh
Sum of electronic and thermal Free Energies -4795.621547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9546 -0.3687 6.8707 7.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.6339 -322.4605 -307.7918 -10.9148 1.1752 4.4839

Report data Creative Commons License
This HTML file Creative Commons License