GENERAL INFO

Title: 9-TMA+_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478104
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -914.728772261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1365 6.5665 16.7946 18.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5682 -154.6394 -100.2598 21.3233 133.9646 -11.0601

JOB |

Energies

Energy Value Units
SCF Done: -914.728772261 Eh
Zero-point correction 0.282425 Eh
Thermal correction to Energy 0.301976 Eh
Thermal correction to Enthalpy 0.302920 Eh
Thermal correction to Gibbs Free Energy 0.233143 Eh
Sum of electronic and zero-point Energies -914.446347 Eh
Sum of electronic and thermal Energies -914.426797 Eh
Sum of electronic and thermal Enthalpies -914.425853 Eh
Sum of electronic and thermal Free Energies -914.495629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1365 6.5665 16.7946 18.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5682 -154.6394 -100.2598 21.3233 133.9646 -11.0601

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