GENERAL INFO

Title: ch3nc5h5-cooch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67091
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H11NO2
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: -516.723029554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.7877 5.6182 0.4140 18.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8927 -59.3862 -68.3373 -18.4048 -1.0144 0.3782

JOB |

Energies

Energy Value Units
SCF Done: -516.723029554 Eh
Zero-point correction 0.176873 Eh
Thermal correction to Energy 0.189061 Eh
Thermal correction to Enthalpy 0.190005 Eh
Thermal correction to Gibbs Free Energy 0.135479 Eh
Sum of electronic and zero-point Energies -516.546156 Eh
Sum of electronic and thermal Energies -516.533969 Eh
Sum of electronic and thermal Enthalpies -516.533024 Eh
Sum of electronic and thermal Free Energies -516.587550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.7877 5.6182 0.4140 18.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8927 -59.3862 -68.3373 -18.4048 -1.0144 0.3782

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