GENERAL INFO

Title: /H2O2/proton-shuttle HoTf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314242
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C21H17F3N2O6PdS
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - 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: -2196.40312012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.5004 -2.9777 7.1028 31.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8009 -172.8452 -218.4595 11.4944 -5.5295 2.9624

JOB |

Energies

Energy Value Units
SCF Done: -2196.40312012 Eh
Zero-point correction 0.365488 Eh
Thermal correction to Energy 0.396158 Eh
Thermal correction to Enthalpy 0.397103 Eh
Thermal correction to Gibbs Free Energy 0.297506 Eh
Sum of electronic and zero-point Energies -2196.037632 Eh
Sum of electronic and thermal Energies -2196.006962 Eh
Sum of electronic and thermal Enthalpies -2196.006018 Eh
Sum of electronic and thermal Free Energies -2196.105614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.5004 -2.9777 7.1028 31.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8009 -172.8452 -218.4595 11.4944 -5.5295 2.9624

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