GENERAL INFO

Title: /H2O2/proton-shuttle enoloTF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314240
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C21H17F3N2O6PdS
Calculation type: Geometry optimization Minimum
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: -2196.50630961 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0641 -13.2703 9.0705 16.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3767 -191.6211 -209.9620 -34.8144 19.8563 41.5009

JOB |

Energies

Energy Value Units
SCF Done: -2196.50630961 Eh
Zero-point correction 0.364683 Eh
Thermal correction to Energy 0.395911 Eh
Thermal correction to Enthalpy 0.396855 Eh
Thermal correction to Gibbs Free Energy 0.296830 Eh
Sum of electronic and zero-point Energies -2196.141627 Eh
Sum of electronic and thermal Energies -2196.110398 Eh
Sum of electronic and thermal Enthalpies -2196.109454 Eh
Sum of electronic and thermal Free Energies -2196.209480 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0641 -13.2703 9.0705 16.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3766 -191.6211 -209.9620 -34.8143 19.8563 41.5009

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