GENERAL INFO

Title: /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Down_H2O Down_H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8344
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: -2179.15864601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0288 -3.6293 5.0820 8.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3096 -316.0975 -186.5845 24.1219 21.1403 34.6187

JOB |

Energies

Energy Value Units
SCF Done: -2179.15864601 Eh
Zero-point correction 0.676278 Eh
Thermal correction to Energy 0.719253 Eh
Thermal correction to Enthalpy 0.720197 Eh
Thermal correction to Gibbs Free Energy 0.601774 Eh
Sum of electronic and zero-point Energies -2178.482368 Eh
Sum of electronic and thermal Energies -2178.439393 Eh
Sum of electronic and thermal Enthalpies -2178.438449 Eh
Sum of electronic and thermal Free Energies -2178.556872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0288 -3.6293 5.0820 8.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3096 -316.0975 -186.5845 24.1219 21.1403 34.6186

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