GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S26 S26
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23623
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C25H35INO4RhSiAg
Calculation type: Geometry optimization Minimum
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: -1885.00364195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4976 5.6955 7.2213 11.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1376 -214.1500 -228.0297 -6.7532 -16.0036 7.5832

JOB |

Energies

Energy Value Units
SCF Done: -1885.00364195 Eh
Zero-point correction 0.561568 Eh
Thermal correction to Energy 0.601728 Eh
Thermal correction to Enthalpy 0.602672 Eh
Thermal correction to Gibbs Free Energy 0.489449 Eh
Sum of electronic and zero-point Energies -1884.442074 Eh
Sum of electronic and thermal Energies -1884.401914 Eh
Sum of electronic and thermal Enthalpies -1884.400970 Eh
Sum of electronic and thermal Free Energies -1884.514193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4976 5.6955 7.2213 11.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1376 -214.1500 -228.0297 -6.7532 -16.0036 7.5832

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