GENERAL INFO

Title: 1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2346
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: -1971.97853112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.6283 -35.2020 34.0808 53.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0076 -403.3473 -410.1890 5.3904 -40.7750 184.8046

JOB |

Energies

Energy Value Units
SCF Done: -1971.97853112 Eh
Zero-point correction 0.588042 Eh
Thermal correction to Energy 0.632551 Eh
Thermal correction to Enthalpy 0.633495 Eh
Thermal correction to Gibbs Free Energy 0.505669 Eh
Sum of electronic and zero-point Energies -1971.390489 Eh
Sum of electronic and thermal Energies -1971.345980 Eh
Sum of electronic and thermal Enthalpies -1971.345036 Eh
Sum of electronic and thermal Free Energies -1971.472862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.7072 -35.7999 33.4995 54.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2808 -408.9531 -402.8466 -0.7925 -34.7358 183.1745

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