GENERAL INFO

Title: ch3nc5h5-c6h5-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67057
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C12H13N
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
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -519.858465586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1429 1.3880 -0.5615 16.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2606 -73.2201 -80.6336 -2.9520 0.8208 -2.5422

JOB |

Energies

Energy Value Units
SCF Done: -519.858465586 Eh
Zero-point correction 0.214581 Eh
Thermal correction to Energy 0.226808 Eh
Thermal correction to Enthalpy 0.227753 Eh
Thermal correction to Gibbs Free Energy 0.171693 Eh
Sum of electronic and zero-point Energies -519.643885 Eh
Sum of electronic and thermal Energies -519.631657 Eh
Sum of electronic and thermal Enthalpies -519.630713 Eh
Sum of electronic and thermal Free Energies -519.686773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1429 1.3880 -0.5615 16.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2606 -73.2201 -80.6336 -2.9520 0.8208 -2.5422

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