GENERAL INFO

Title: /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/IC IC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8294
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 30 H 36 Al 1 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -1838.93901688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0620 -3.6553 0.0384 3.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5083 -294.5104 -205.1852 -20.8798 8.7115 -29.8362

JOB |

Energies

Energy Value Units
SCF Done: -1838.93901688 Eh
Zero-point correction 0.603042 Eh
Thermal correction to Energy 0.640223 Eh
Thermal correction to Enthalpy 0.641167 Eh
Thermal correction to Gibbs Free Energy 0.534388 Eh
Sum of electronic and zero-point Energies -1838.335975 Eh
Sum of electronic and thermal Energies -1838.298794 Eh
Sum of electronic and thermal Enthalpies -1838.297850 Eh
Sum of electronic and thermal Free Energies -1838.404629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0620 -3.6553 0.0384 3.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5083 -294.5107 -205.1852 -20.8798 8.7115 -29.8361

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