GENERAL INFO

Title: 3´b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 24 H 40 Cs 1 F 1 N 2 O 3 Si 2
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: 0 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: -1971.94892291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2435 -15.4148 19.6611 26.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0855 -261.3736 -291.7849 36.2963 -74.2205 39.7049

JOB |

Energies

Energy Value Units
SCF Done: -1971.94892291 Eh
Zero-point correction 0.587021 Eh
Thermal correction to Energy 0.631000 Eh
Thermal correction to Enthalpy 0.631945 Eh
Thermal correction to Gibbs Free Energy 0.508428 Eh
Sum of electronic and zero-point Energies -1971.361902 Eh
Sum of electronic and thermal Energies -1971.317923 Eh
Sum of electronic and thermal Enthalpies -1971.316978 Eh
Sum of electronic and thermal Free Energies -1971.440495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2435 -15.4148 19.6611 26.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0855 -261.3736 -291.7849 36.2963 -74.2205 39.7049

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