GENERAL INFO

Title: val-TS-UR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216855
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C23H26CsF3N2O5PdS
Calculation type: Single point Minimum
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: -2221.15874570 Eh
Zero-point correction 0.462611 Eh
Thermal correction to Energy 0.498789 Eh
Thermal correction to Enthalpy 0.499734 Eh
Thermal correction to Gibbs Free Energy 0.392000 Eh
Sum of electronic and zero-point Energies -2220.696135 Eh
Sum of electronic and thermal Energies -2220.659956 Eh
Sum of electronic and thermal Enthalpies -2220.659012 Eh
Sum of electronic and thermal Free Energies -2220.766746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1710 4.4370 2.6270 6.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1231 -216.9099 -238.4343 -28.3663 3.9333 8.3775

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