GENERAL INFO

Title: /Pathway_c4c5_cat Al
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C27H30AlNO3
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: 0 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: -1569.96508434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1059 3.6515 -3.0998 4.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9586 -195.2963 -186.4614 -3.1888 3.7266 -10.8011

JOB |

Energies

Energy Value Units
SCF Done: -1569.96508434 Eh
Zero-point correction 0.516977 Eh
Thermal correction to Energy 0.546967 Eh
Thermal correction to Enthalpy 0.547911 Eh
Thermal correction to Gibbs Free Energy 0.458193 Eh
Sum of electronic and zero-point Energies -1569.448107 Eh
Sum of electronic and thermal Energies -1569.418118 Eh
Sum of electronic and thermal Enthalpies -1569.417174 Eh
Sum of electronic and thermal Free Energies -1569.506891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1059 3.6515 -3.0998 4.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9586 -195.2963 -186.4614 -3.1888 3.7266 -10.8011

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