GENERAL INFO

Title: TSD_opt_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478064
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C26H28F3N3O2
Calculation type: Geometry optimization TS
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: -1622.04937060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3822 -26.1186 1.0872 26.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0082 -253.9603 -220.2338 -41.5805 -2.7069 -5.3562

JOB |

Energies

Energy Value Units
SCF Done: -1622.04937060 Eh
Zero-point correction 0.503467 Eh
Thermal correction to Energy 0.534124 Eh
Thermal correction to Enthalpy 0.535069 Eh
Thermal correction to Gibbs Free Energy 0.437162 Eh
Sum of electronic and zero-point Energies -1621.545904 Eh
Sum of electronic and thermal Energies -1621.515246 Eh
Sum of electronic and thermal Enthalpies -1621.514302 Eh
Sum of electronic and thermal Free Energies -1621.612208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3822 -26.1186 1.0872 26.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0082 -253.9603 -220.2338 -41.5805 -2.7069 -5.3562

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