GENERAL INFO

Title: 8b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 28 H 45 Cs 2 F 1 N 4 O 7 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: 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: -2268.16444622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6901 -16.3883 24.0040 29.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.3742 -358.1204 -360.1668 39.2279 -101.4771 35.7069

JOB |

Energies

Energy Value Units
SCF Done: -2268.16444622 Eh
Zero-point correction 0.700344 Eh
Thermal correction to Energy 0.754614 Eh
Thermal correction to Enthalpy 0.755558 Eh
Thermal correction to Gibbs Free Energy 0.610729 Eh
Sum of electronic and zero-point Energies -2267.464102 Eh
Sum of electronic and thermal Energies -2267.409833 Eh
Sum of electronic and thermal Enthalpies -2267.408888 Eh
Sum of electronic and thermal Free Energies -2267.553717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0260 -18.1607 23.2933 29.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.8193 -367.7600 -360.6518 46.2885 -93.1531 38.9570

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