GENERAL INFO

Title: ch3c6h5-h-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67061
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H9
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: -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: -272.188376864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9634 0.1767 0.0592 7.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3735 -49.8778 -48.7522 -5.5113 0.8092 3.6289

JOB |

Energies

Energy Value Units
SCF Done: -272.188376864 Eh
Zero-point correction 0.126925 Eh
Thermal correction to Energy 0.134507 Eh
Thermal correction to Enthalpy 0.135451 Eh
Thermal correction to Gibbs Free Energy 0.093496 Eh
Sum of electronic and zero-point Energies -272.061452 Eh
Sum of electronic and thermal Energies -272.053870 Eh
Sum of electronic and thermal Enthalpies -272.052925 Eh
Sum of electronic and thermal Free Energies -272.094881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9634 0.1767 0.0592 7.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3735 -49.8778 -48.7522 -5.5113 0.8092 3.6289

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