GENERAL INFO

Title: S-ts1prime_j_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478475
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C33H38NO9PdNa
Calculation type: Single point Structure
Method(s): RMN15
Temperature 333.150 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: -2298.27270453 Eh
Zero-point correction 0.655094 Eh
Thermal correction to Energy 0.712931 Eh
Thermal correction to Enthalpy 0.713986 Eh
Thermal correction to Gibbs Free Energy 0.552382 Eh
Sum of electronic and zero-point Energies -2297.617610 Eh
Sum of electronic and thermal Energies -2297.559774 Eh
Sum of electronic and thermal Enthalpies -2297.558719 Eh
Sum of electronic and thermal Free Energies -2297.720322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7990 0.7220 1.7858 3.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1080 -253.8657 -264.1796 7.6073 14.6915 8.2840

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