GENERAL INFO

Title: TSA_opt_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478061
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: -1021.58213002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0235 7.4173 4.1152 8.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4419 -139.1102 -106.2938 -13.8620 -3.7907 4.3873

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Energies

Energy Value Units
SCF Done: -1021.58213002 Eh
Zero-point correction 0.382788 Eh
Thermal correction to Energy 0.402905 Eh
Thermal correction to Enthalpy 0.403849 Eh
Thermal correction to Gibbs Free Energy 0.331763 Eh
Sum of electronic and zero-point Energies -1021.199342 Eh
Sum of electronic and thermal Energies -1021.179225 Eh
Sum of electronic and thermal Enthalpies -1021.178281 Eh
Sum of electronic and thermal Free Energies -1021.250367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0235 7.4173 4.1152 8.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4419 -139.1102 -106.2938 -13.8620 -3.7907 4.3873

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