GENERAL INFO

Title: val-pd-dmso
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216852
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C11H23NO5PdS2
Calculation type: Single point Structure
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1786.45748299 Eh
Zero-point correction 0.341971 Eh
Thermal correction to Energy 0.368557 Eh
Thermal correction to Enthalpy 0.369501 Eh
Thermal correction to Gibbs Free Energy 0.285561 Eh
Sum of electronic and zero-point Energies -1786.115512 Eh
Sum of electronic and thermal Energies -1786.088926 Eh
Sum of electronic and thermal Enthalpies -1786.087982 Eh
Sum of electronic and thermal Free Energies -1786.171922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7230 3.2132 2.8227 4.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5531 -158.7320 -147.1460 26.1990 8.9651 15.5624

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