GENERAL INFO

Title: /Mechanisms/OH_Insertion/Bimetallic/FC_2Al_2Gly FC_2Al_2Gly
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7831
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 61 H 72 Al 2 N 2 O 12
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -3865.27652224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2504 13.2822 9.7230 18.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.2633 -205.2557 -528.9487 91.0502 -0.8718 18.2016

JOB |

Energies

Energy Value Units
SCF Done: -3865.27652224 Eh
Zero-point correction 1.241166 Eh
Thermal correction to Energy 1.316988 Eh
Thermal correction to Enthalpy 1.317933 Eh
Thermal correction to Gibbs Free Energy 1.131677 Eh
Sum of electronic and zero-point Energies -3864.035356 Eh
Sum of electronic and thermal Energies -3863.959534 Eh
Sum of electronic and thermal Enthalpies -3863.958590 Eh
Sum of electronic and thermal Free Energies -3864.144845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2504 13.2822 9.7230 18.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.2633 -205.2557 -528.9486 91.0502 -0.8718 18.2015

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