GENERAL INFO

Title: /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Frozen Frozen
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8342
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 38 Al 1 N 1 O 8
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: -2103.31390977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1545 1.1310 1.8408 7.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5975 -213.9668 -207.0508 68.8040 41.5069 10.2817

JOB |

Energies

Energy Value Units
SCF Done: -2103.31390977 Eh
Zero-point correction 0.648526 Eh
Thermal correction to Energy 0.688829 Eh
Thermal correction to Enthalpy 0.689773 Eh
Thermal correction to Gibbs Free Energy 0.576775 Eh
Sum of electronic and zero-point Energies -2102.665384 Eh
Sum of electronic and thermal Energies -2102.625081 Eh
Sum of electronic and thermal Enthalpies -2102.624136 Eh
Sum of electronic and thermal Free Energies -2102.737135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1545 1.1310 1.8408 7.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5974 -213.9665 -207.0509 68.8039 41.5067 10.2817

Report data Creative Commons License
This HTML file Creative Commons License