GENERAL INFO

Title: /DCM/TS_DCM ch3c6h5-cn-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33513
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H8N
Calculation type: Geometry optimization TS
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -364.501820444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2267 -0.9349 -0.2167 5.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4860 -56.3637 -61.8793 5.0182 1.0573 -0.2341

JOB |

Energies

Energy Value Units
SCF Done: -364.501820444 Eh
Zero-point correction 0.129925 Eh
Thermal correction to Energy 0.139849 Eh
Thermal correction to Enthalpy 0.140794 Eh
Thermal correction to Gibbs Free Energy 0.091567 Eh
Sum of electronic and zero-point Energies -364.371895 Eh
Sum of electronic and thermal Energies -364.361971 Eh
Sum of electronic and thermal Enthalpies -364.361027 Eh
Sum of electronic and thermal Free Energies -364.410253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2267 -0.9349 -0.2167 5.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4860 -56.3637 -61.8793 5.0182 1.0573 -0.2341

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