GENERAL INFO

Title: 3a_opt_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478051
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C20H16F3NO2
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: -1276.67342457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2172 -5.3601 -0.7570 8.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4945 -166.6793 -148.4831 3.7886 9.2360 -16.4005

JOB |

Energies

Energy Value Units
SCF Done: -1276.67342457 Eh
Zero-point correction 0.317886 Eh
Thermal correction to Energy 0.341417 Eh
Thermal correction to Enthalpy 0.342362 Eh
Thermal correction to Gibbs Free Energy 0.261644 Eh
Sum of electronic and zero-point Energies -1276.355539 Eh
Sum of electronic and thermal Energies -1276.332007 Eh
Sum of electronic and thermal Enthalpies -1276.331063 Eh
Sum of electronic and thermal Free Energies -1276.411780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2172 -5.3601 -0.7570 8.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4945 -166.6793 -148.4831 3.7886 9.2360 -16.4005

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