GENERAL INFO

Title: val-TS-DR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216857
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: -2221.17913741 Eh
Zero-point correction 0.462270 Eh
Thermal correction to Energy 0.498659 Eh
Thermal correction to Enthalpy 0.499603 Eh
Thermal correction to Gibbs Free Energy 0.390474 Eh
Sum of electronic and zero-point Energies -2220.716867 Eh
Sum of electronic and thermal Energies -2220.680478 Eh
Sum of electronic and thermal Enthalpies -2220.679534 Eh
Sum of electronic and thermal Free Energies -2220.788663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7961 -4.6565 -1.5774 6.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3073 -204.8441 -252.0892 -20.6264 5.7313 11.9465

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