GENERAL INFO

Title: 9-TMA+_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478092
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -914.745040220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3185 7.9666 18.8416 20.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3676 -163.5244 -100.1907 28.1344 148.2461 -13.8185

JOB |

Energies

Energy Value Units
SCF Done: -914.745040220 Eh
Zero-point correction 0.282097 Eh
Thermal correction to Energy 0.301704 Eh
Thermal correction to Enthalpy 0.302648 Eh
Thermal correction to Gibbs Free Energy 0.232322 Eh
Sum of electronic and zero-point Energies -914.462944 Eh
Sum of electronic and thermal Energies -914.443336 Eh
Sum of electronic and thermal Enthalpies -914.442392 Eh
Sum of electronic and thermal Free Energies -914.512718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3185 7.9666 18.8416 20.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3676 -163.5244 -100.1907 28.1344 148.2461 -13.8185

Report data Creative Commons License
This HTML file Creative Commons License