GENERAL INFO

Title: R-ts1prime_i_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478527
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C38H38NO9PdNa
Calculation type: Single point Structure
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 2-Propanol
Eps= 19.264000
Eps(inf)= 1.897782

JOB |

Energies

Energy Value Units
SCF Done: -2488.45150176 Eh
Zero-point correction 0.690990 Eh
Thermal correction to Energy 0.739336 Eh
Thermal correction to Enthalpy 0.740281 Eh
Thermal correction to Gibbs Free Energy 0.606870 Eh
Sum of electronic and zero-point Energies -2487.760512 Eh
Sum of electronic and thermal Energies -2487.712165 Eh
Sum of electronic and thermal Enthalpies -2487.711221 Eh
Sum of electronic and thermal Free Energies -2487.844631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9919 0.5979 -2.9456 3.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.2216 -283.4135 -239.6385 27.3854 3.5128 -5.2061

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