GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S6 S6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23568
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C11H21BrSiAg
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

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: -879.979348908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7904 -7.0210 -0.0035 7.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8627 -91.3548 -111.8516 -8.8051 -0.1646 -1.0261

JOB |

Energies

Energy Value Units
SCF Done: -879.979348908 Eh
Zero-point correction 0.297209 Eh
Thermal correction to Energy 0.317797 Eh
Thermal correction to Enthalpy 0.318741 Eh
Thermal correction to Gibbs Free Energy 0.246687 Eh
Sum of electronic and zero-point Energies -879.682139 Eh
Sum of electronic and thermal Energies -879.661552 Eh
Sum of electronic and thermal Enthalpies -879.660608 Eh
Sum of electronic and thermal Free Energies -879.732662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7904 -7.0210 -0.0035 7.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8627 -91.3548 -111.8516 -8.8051 -0.1646 -1.0261

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