GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S29 S29
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23591
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C20H26BrNO2RhSi
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: -1394.63890940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2255 7.3230 -5.2735 12.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4426 -159.0556 -170.0851 -4.2571 -8.5179 2.1348

JOB |

Energies

Energy Value Units
SCF Done: -1394.63890940 Eh
Zero-point correction 0.423466 Eh
Thermal correction to Energy 0.452137 Eh
Thermal correction to Enthalpy 0.453081 Eh
Thermal correction to Gibbs Free Energy 0.364083 Eh
Sum of electronic and zero-point Energies -1394.215443 Eh
Sum of electronic and thermal Energies -1394.186772 Eh
Sum of electronic and thermal Enthalpies -1394.185828 Eh
Sum of electronic and thermal Free Energies -1394.274826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2255 7.3230 -5.2735 12.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4426 -159.0556 -170.0851 -4.2572 -8.5179 2.1348

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