GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/2b 2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23468
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C11H21ClSi
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: -1181.34099213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6632 0.0548 -0.1125 1.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7687 -96.2274 -95.1099 0.0807 0.3533 -0.0651

JOB |

Energies

Energy Value Units
SCF Done: -1181.34099213 Eh
Zero-point correction 0.296951 Eh
Thermal correction to Energy 0.315131 Eh
Thermal correction to Enthalpy 0.316075 Eh
Thermal correction to Gibbs Free Energy 0.251617 Eh
Sum of electronic and zero-point Energies -1181.044042 Eh
Sum of electronic and thermal Energies -1181.025861 Eh
Sum of electronic and thermal Enthalpies -1181.024917 Eh
Sum of electronic and thermal Free Energies -1181.089375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6632 0.0548 -0.1125 1.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7687 -96.2274 -95.1099 0.0807 0.3532 -0.0651

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