GENERAL INFO

Title: ch3cooch3-sime3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67092
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C6H15O2Si
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: -677.772373055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6591 -1.5056 2.8413 4.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8999 -80.1113 -75.1327 -7.5892 10.6041 3.0179

JOB |

Energies

Energy Value Units
SCF Done: -677.772373055 Eh
Zero-point correction 0.193379 Eh
Thermal correction to Energy 0.208940 Eh
Thermal correction to Enthalpy 0.209884 Eh
Thermal correction to Gibbs Free Energy 0.148483 Eh
Sum of electronic and zero-point Energies -677.578994 Eh
Sum of electronic and thermal Energies -677.563433 Eh
Sum of electronic and thermal Enthalpies -677.562489 Eh
Sum of electronic and thermal Free Energies -677.623890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6591 -1.5056 2.8413 4.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8999 -80.1113 -75.1327 -7.5892 10.6041 3.0179

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