GENERAL INFO

Title: /DCM/TS_DCM ch3hcooo-c6h5-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33499
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H9O3
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -536.022378096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7110 -0.4828 3.2204 6.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4771 -73.1875 -74.8366 -5.4752 4.5971 -3.6146

JOB |

Energies

Energy Value Units
SCF Done: -536.022378096 Eh
Zero-point correction 0.149429 Eh
Thermal correction to Energy 0.160970 Eh
Thermal correction to Enthalpy 0.161915 Eh
Thermal correction to Gibbs Free Energy 0.108127 Eh
Sum of electronic and zero-point Energies -535.872949 Eh
Sum of electronic and thermal Energies -535.861408 Eh
Sum of electronic and thermal Enthalpies -535.860464 Eh
Sum of electronic and thermal Free Energies -535.914251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7110 -0.4827 3.2204 6.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4771 -73.1875 -74.8366 -5.4752 4.5971 -3.6146

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