GENERAL INFO

Title: 9-TMA+_opt_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478057
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C13H17F3N2
Calculation type: Geometry optimization Minimum
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: -914.752235443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7648 9.5504 18.6023 20.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9116 -167.0851 -95.4048 34.3453 146.5426 -17.7020

JOB |

Energies

Energy Value Units
SCF Done: -914.752235443 Eh
Zero-point correction 0.282385 Eh
Thermal correction to Energy 0.301889 Eh
Thermal correction to Enthalpy 0.302833 Eh
Thermal correction to Gibbs Free Energy 0.232766 Eh
Sum of electronic and zero-point Energies -914.469850 Eh
Sum of electronic and thermal Energies -914.450347 Eh
Sum of electronic and thermal Enthalpies -914.449403 Eh
Sum of electronic and thermal Free Energies -914.519470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7648 9.5504 18.6023 20.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9116 -167.0851 -95.4048 34.3453 146.5426 -17.7020

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