GENERAL INFO

Title: val-TS-US
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216854
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: -2221.17048505 Eh
Zero-point correction 0.462069 Eh
Thermal correction to Energy 0.498595 Eh
Thermal correction to Enthalpy 0.499540 Eh
Thermal correction to Gibbs Free Energy 0.388176 Eh
Sum of electronic and zero-point Energies -2220.708416 Eh
Sum of electronic and thermal Energies -2220.671890 Eh
Sum of electronic and thermal Enthalpies -2220.670945 Eh
Sum of electronic and thermal Free Energies -2220.782309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6458 -1.7806 -2.9471 7.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1181 -232.7084 -235.3203 28.5517 8.0329 8.4674

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