GENERAL INFO

Title: 8a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 16 H 17 F 1 O 3 Si 1
Calculation type: Geometry optimization Minimum
Method(s): RB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1234.67035132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-43.7051 -19.8011 -23.6038 53.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.2359 -267.0348 -204.0187 -73.6127 -106.5727 -55.7534

JOB |

Energies

Energy Value Units
SCF Done: -1234.67035132 Eh
Zero-point correction 0.283495 Eh
Thermal correction to Energy 0.305568 Eh
Thermal correction to Enthalpy 0.306512 Eh
Thermal correction to Gibbs Free Energy 0.230905 Eh
Sum of electronic and zero-point Energies -1234.386856 Eh
Sum of electronic and thermal Energies -1234.364783 Eh
Sum of electronic and thermal Enthalpies -1234.363839 Eh
Sum of electronic and thermal Free Energies -1234.439447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-43.7048 -19.8017 -23.6041 53.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.2295 -267.0437 -204.0213 -73.6137 -106.5721 -55.7552

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