GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/2d 2d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23504
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C8H15BrSi
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: 0 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: -616.430494637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4719 -0.0891 -0.0706 1.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4012 -78.5712 -78.2061 0.3863 0.0797 0.0156

JOB |

Energies

Energy Value Units
SCF Done: -616.430494637 Eh
Zero-point correction 0.210030 Eh
Thermal correction to Energy 0.224869 Eh
Thermal correction to Enthalpy 0.225813 Eh
Thermal correction to Gibbs Free Energy 0.166345 Eh
Sum of electronic and zero-point Energies -616.220464 Eh
Sum of electronic and thermal Energies -616.205626 Eh
Sum of electronic and thermal Enthalpies -616.204682 Eh
Sum of electronic and thermal Free Energies -616.264149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4719 -0.0891 -0.0706 1.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4012 -78.5712 -78.2061 0.3863 0.0797 0.0156

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