GENERAL INFO

Title: TSB_opt_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478062
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C17H23FN2O2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1021.58877799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5623 11.7553 8.6266 14.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2471 -142.0810 -87.2202 -24.1915 -15.9412 11.9041

JOB |

Energies

Energy Value Units
SCF Done: -1021.58877799 Eh
Zero-point correction 0.384641 Eh
Thermal correction to Energy 0.404552 Eh
Thermal correction to Enthalpy 0.405497 Eh
Thermal correction to Gibbs Free Energy 0.334153 Eh
Sum of electronic and zero-point Energies -1021.204137 Eh
Sum of electronic and thermal Energies -1021.184226 Eh
Sum of electronic and thermal Enthalpies -1021.183281 Eh
Sum of electronic and thermal Free Energies -1021.254625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5623 11.7553 8.6266 14.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2471 -142.0810 -87.2202 -24.1915 -15.9412 11.9041

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