GENERAL INFO

Title: /Pathway_c5c4_cat B1_Al
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Villar-Yanez, Alba
Formula: C38H42AlNO6
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: -2221.94449429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3161 -1.0932 -3.0917 6.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.7724 -278.2482 -261.0552 7.0096 14.7338 -4.7861

JOB |

Energies

Energy Value Units
SCF Done: -2221.94449429 Eh
Zero-point correction 0.732199 Eh
Thermal correction to Energy 0.774854 Eh
Thermal correction to Enthalpy 0.775798 Eh
Thermal correction to Gibbs Free Energy 0.659236 Eh
Sum of electronic and zero-point Energies -2221.212295 Eh
Sum of electronic and thermal Energies -2221.169640 Eh
Sum of electronic and thermal Enthalpies -2221.168696 Eh
Sum of electronic and thermal Free Energies -2221.285258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3161 -1.0932 -3.0917 6.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.7723 -278.2481 -261.0551 7.0096 14.7338 -4.7861

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