GENERAL INFO

Title: ch3c6h5-ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67063
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H11
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -311.499501452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0965 1.2470 0.1753 6.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7868 -57.2956 -56.5038 -6.0120 2.2866 -2.8256

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Energies

Energy Value Units
SCF Done: -311.499501452 Eh
Zero-point correction 0.155425 Eh
Thermal correction to Energy 0.165226 Eh
Thermal correction to Enthalpy 0.166170 Eh
Thermal correction to Gibbs Free Energy 0.119283 Eh
Sum of electronic and zero-point Energies -311.344076 Eh
Sum of electronic and thermal Energies -311.334276 Eh
Sum of electronic and thermal Enthalpies -311.333332 Eh
Sum of electronic and thermal Free Energies -311.380219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0965 1.2470 0.1753 6.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7868 -57.2956 -56.5038 -6.0120 2.2866 -2.8256

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