GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TSS30_S31 TSS30-S31
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23493
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C22H29BrNO4RhSiAg
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -1768.87865481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2220 7.7213 5.8049 12.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0335 -194.7088 -203.8699 -6.4088 -10.5535 6.5904

JOB |

Energies

Energy Value Units
SCF Done: -1768.87865481 Eh
Zero-point correction 0.473804 Eh
Thermal correction to Energy 0.510027 Eh
Thermal correction to Enthalpy 0.510971 Eh
Thermal correction to Gibbs Free Energy 0.402828 Eh
Sum of electronic and zero-point Energies -1768.404851 Eh
Sum of electronic and thermal Energies -1768.368628 Eh
Sum of electronic and thermal Enthalpies -1768.367684 Eh
Sum of electronic and thermal Free Energies -1768.475827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2220 7.7213 5.8049 12.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0335 -194.7088 -203.8699 -6.4088 -10.5535 6.5904

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