GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TSS22_VII TSS22-VII
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23518
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C25H35ClNO4RhSiAg
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -2333.77770912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1248 -1.2061 10.1662 12.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1087 -222.6889 -210.2938 8.4454 15.4414 -1.6319

JOB |

Energies

Energy Value Units
SCF Done: -2333.77770912 Eh
Zero-point correction 0.562347 Eh
Thermal correction to Energy 0.601219 Eh
Thermal correction to Enthalpy 0.602163 Eh
Thermal correction to Gibbs Free Energy 0.493216 Eh
Sum of electronic and zero-point Energies -2333.215362 Eh
Sum of electronic and thermal Energies -2333.176490 Eh
Sum of electronic and thermal Enthalpies -2333.175546 Eh
Sum of electronic and thermal Free Energies -2333.284493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1248 -1.2061 10.1662 12.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1087 -222.6888 -210.2938 8.4454 15.4414 -1.6319

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