GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S28 S28
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23615
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: -1394.61612437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3236 -5.2949 -3.7012 6.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7486 -163.2065 -159.3284 -3.1186 7.8680 8.5304

JOB |

Energies

Energy Value Units
SCF Done: -1394.61612437 Eh
Zero-point correction 0.421739 Eh
Thermal correction to Energy 0.450787 Eh
Thermal correction to Enthalpy 0.451732 Eh
Thermal correction to Gibbs Free Energy 0.361591 Eh
Sum of electronic and zero-point Energies -1394.194386 Eh
Sum of electronic and thermal Energies -1394.165337 Eh
Sum of electronic and thermal Enthalpies -1394.164393 Eh
Sum of electronic and thermal Free Energies -1394.254533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3236 -5.2949 -3.7012 6.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7486 -163.2065 -159.3284 -3.1186 7.8680 8.5304

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