GENERAL INFO

Title: /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Down_H2O/Frozen2 Frozen2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8348
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 40 Al 1 N 1 O 9
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -2179.16128811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6604 -3.8928 5.6637 7.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0268 -320.8625 -184.4338 10.5156 17.2379 38.5304

JOB |

Energies

Energy Value Units
SCF Done: -2179.16128811 Eh
Zero-point correction 0.675941 Eh
Thermal correction to Energy 0.718481 Eh
Thermal correction to Enthalpy 0.719425 Eh
Thermal correction to Gibbs Free Energy 0.601790 Eh
Sum of electronic and zero-point Energies -2178.485347 Eh
Sum of electronic and thermal Energies -2178.442807 Eh
Sum of electronic and thermal Enthalpies -2178.441863 Eh
Sum of electronic and thermal Free Energies -2178.559498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6604 -3.8928 5.6637 7.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0268 -320.8627 -184.4336 10.5156 17.2379 38.5306

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