GENERAL INFO

Title: S-ts1prime_i_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478529
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: -2488.45154753 Eh
Zero-point correction 0.690485 Eh
Thermal correction to Energy 0.738931 Eh
Thermal correction to Enthalpy 0.739876 Eh
Thermal correction to Gibbs Free Energy 0.605879 Eh
Sum of electronic and zero-point Energies -2487.761063 Eh
Sum of electronic and thermal Energies -2487.712616 Eh
Sum of electronic and thermal Enthalpies -2487.711672 Eh
Sum of electronic and thermal Free Energies -2487.845669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0650 3.8119 2.1375 5.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2956 -288.6664 -291.4250 0.8227 4.6959 -23.9068

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