GENERAL INFO

Title: /H2O2/proton-shuttle RO-OTf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314231
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C21H16F3N2O5PdS
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: 1 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: -2120.49824432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-33.7896 13.0899 2.4228 36.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9973 -120.3012 -216.3447 29.2492 14.4341 -5.3692

JOB |

Energies

Energy Value Units
SCF Done: -2120.49824432 Eh
Zero-point correction 0.350557 Eh
Thermal correction to Energy 0.380140 Eh
Thermal correction to Enthalpy 0.381084 Eh
Thermal correction to Gibbs Free Energy 0.284636 Eh
Sum of electronic and zero-point Energies -2120.147687 Eh
Sum of electronic and thermal Energies -2120.118105 Eh
Sum of electronic and thermal Enthalpies -2120.117160 Eh
Sum of electronic and thermal Free Energies -2120.213609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-33.7896 13.0899 2.4228 36.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9973 -120.3012 -216.3447 29.2492 14.4341 -5.3692

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