GENERAL INFO

Title: /H2O2/proton-shuttle TSHoTF-enoloTF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314241
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C21H17F3N2O6PdS
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2196.37394541 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.7859 2.8640 6.3442 31.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0992 -170.8869 -220.9947 -11.8790 -11.6406 -1.3149

JOB |

Energies

Energy Value Units
SCF Done: -2196.37394541 Eh
Zero-point correction 0.359483 Eh
Thermal correction to Energy 0.389603 Eh
Thermal correction to Enthalpy 0.390547 Eh
Thermal correction to Gibbs Free Energy 0.293800 Eh
Sum of electronic and zero-point Energies -2196.014462 Eh
Sum of electronic and thermal Energies -2195.984342 Eh
Sum of electronic and thermal Enthalpies -2195.983398 Eh
Sum of electronic and thermal Free Energies -2196.080145 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.7859 2.8639 6.3442 31.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0992 -170.8869 -220.9947 -11.8790 -11.6406 -1.3149

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