GENERAL INFO

Title: 8-F_opt_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478056
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C17H23FN2O2
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: -1021.61223863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7468 4.1372 -10.8278 13.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2125 -138.8246 -121.4986 20.2116 -56.9888 31.3759

JOB |

Energies

Energy Value Units
SCF Done: -1021.61223863 Eh
Zero-point correction 0.385883 Eh
Thermal correction to Energy 0.406761 Eh
Thermal correction to Enthalpy 0.407705 Eh
Thermal correction to Gibbs Free Energy 0.334469 Eh
Sum of electronic and zero-point Energies -1021.226356 Eh
Sum of electronic and thermal Energies -1021.205478 Eh
Sum of electronic and thermal Enthalpies -1021.204534 Eh
Sum of electronic and thermal Free Energies -1021.277770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7468 4.1372 -10.8278 13.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2125 -138.8246 -121.4986 20.2117 -56.9888 31.3760

Report data Creative Commons License
This HTML file Creative Commons License