GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/2a 2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23584
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C11H21BrSi
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: -734.344017649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4609 0.0891 -0.1368 1.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9218 -99.0499 -97.9212 0.0186 0.3377 -0.0789

JOB |

Energies

Energy Value Units
SCF Done: -734.344017649 Eh
Zero-point correction 0.296641 Eh
Thermal correction to Energy 0.314895 Eh
Thermal correction to Enthalpy 0.315839 Eh
Thermal correction to Gibbs Free Energy 0.250635 Eh
Sum of electronic and zero-point Energies -734.047377 Eh
Sum of electronic and thermal Energies -734.029123 Eh
Sum of electronic and thermal Enthalpies -734.028179 Eh
Sum of electronic and thermal Free Energies -734.093383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4609 0.0891 -0.1368 1.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9218 -99.0499 -97.9212 0.0186 0.3377 -0.0789

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