GENERAL INFO

Title: 4a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 15 H 17 O 1 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: -1 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: -946.189729969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2366 -14.8826 3.4064 19.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2125 -162.2070 -129.7467 -31.8478 14.3101 5.5848

JOB |

Energies

Energy Value Units
SCF Done: -946.189729969 Eh
Zero-point correction 0.265508 Eh
Thermal correction to Energy 0.283640 Eh
Thermal correction to Enthalpy 0.284585 Eh
Thermal correction to Gibbs Free Energy 0.218606 Eh
Sum of electronic and zero-point Energies -945.924222 Eh
Sum of electronic and thermal Energies -945.906090 Eh
Sum of electronic and thermal Enthalpies -945.905145 Eh
Sum of electronic and thermal Free Energies -945.971124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2373 -14.8826 3.4070 19.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2179 -162.2076 -129.7475 -31.8498 14.3116 5.5872

Report data Creative Commons License
This HTML file Creative Commons License