GENERAL INFO

Title: val-TS-DS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216856
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C23H26CsF3N2O5PdS
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: -2221.16706162 Eh
Zero-point correction 0.462781 Eh
Thermal correction to Energy 0.498814 Eh
Thermal correction to Enthalpy 0.499759 Eh
Thermal correction to Gibbs Free Energy 0.393212 Eh
Sum of electronic and zero-point Energies -2220.704281 Eh
Sum of electronic and thermal Energies -2220.668247 Eh
Sum of electronic and thermal Enthalpies -2220.667303 Eh
Sum of electronic and thermal Free Energies -2220.773849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9942 -4.2999 -1.1288 6.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2557 -210.9166 -248.5773 -28.4472 6.5084 19.9875

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