GENERAL INFO

Title: /PaperStructures/Solvation/b3lyp/solution TS2W
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H19NO2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -636.067008258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6752 5.3960 6.8521 9.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5016 -76.8631 -106.7772 -31.1371 -45.8817 3.1793

JOB |

Energies

Energy Value Units
SCF Done: -636.067008258 Eh
Zero-point correction 0.281125 Eh
Thermal correction to Energy 0.297901 Eh
Thermal correction to Enthalpy 0.298845 Eh
Thermal correction to Gibbs Free Energy 0.235202 Eh
Sum of electronic and zero-point Energies -635.785883 Eh
Sum of electronic and thermal Energies -635.769108 Eh
Sum of electronic and thermal Enthalpies -635.768163 Eh
Sum of electronic and thermal Free Energies -635.831806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6752 5.3960 6.8521 9.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5016 -76.8632 -106.7772 -31.1371 -45.8816 3.1793

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