GENERAL INFO

Title: 10_opt_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478058
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C26H28F3N3O2
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: -1622.07286698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4951 -15.7083 5.2041 18.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6062 -225.8829 -183.8347 -36.3854 30.1664 -20.1116

JOB |

Energies

Energy Value Units
SCF Done: -1622.07286698 Eh
Zero-point correction 0.505796 Eh
Thermal correction to Energy 0.536523 Eh
Thermal correction to Enthalpy 0.537467 Eh
Thermal correction to Gibbs Free Energy 0.439543 Eh
Sum of electronic and zero-point Energies -1621.567071 Eh
Sum of electronic and thermal Energies -1621.536344 Eh
Sum of electronic and thermal Enthalpies -1621.535400 Eh
Sum of electronic and thermal Free Energies -1621.633324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4951 -15.7083 5.2041 18.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6062 -225.8829 -183.8347 -36.3854 30.1664 -20.1116

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