GENERAL INFO

Title: /DCM/TS_DCM ch3c6h5-Ts-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33353
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C14H15O3S
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: -1166.60915883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1155 -0.4961 5.8551 16.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4076 -118.2358 -108.3387 -1.8133 36.5496 -10.3768

JOB |

Energies

Energy Value Units
SCF Done: -1166.60915883 Eh
Zero-point correction 0.255136 Eh
Thermal correction to Energy 0.273313 Eh
Thermal correction to Enthalpy 0.274257 Eh
Thermal correction to Gibbs Free Energy 0.203592 Eh
Sum of electronic and zero-point Energies -1166.354022 Eh
Sum of electronic and thermal Energies -1166.335846 Eh
Sum of electronic and thermal Enthalpies -1166.334902 Eh
Sum of electronic and thermal Free Energies -1166.405567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1155 -0.4961 5.8551 16.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4076 -118.2358 -108.3387 -1.8133 36.5496 -10.3768

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