GENERAL INFO

Title: TSE_opt_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478065
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: -1622.07086407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5562 -14.0382 4.4274 16.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0563 -235.4770 -183.2082 -26.7263 16.1640 -15.6336

JOB |

Energies

Energy Value Units
SCF Done: -1622.07086407 Eh
Zero-point correction 0.504028 Eh
Thermal correction to Energy 0.534440 Eh
Thermal correction to Enthalpy 0.535384 Eh
Thermal correction to Gibbs Free Energy 0.439194 Eh
Sum of electronic and zero-point Energies -1621.566836 Eh
Sum of electronic and thermal Energies -1621.536424 Eh
Sum of electronic and thermal Enthalpies -1621.535480 Eh
Sum of electronic and thermal Free Energies -1621.631671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5562 -14.0382 4.4274 16.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0563 -235.4770 -183.2082 -26.7263 16.1640 -15.6336

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