GENERAL INFO

Title: /H2O2/proton-shuttle TS12-proton-shift
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314236
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C20H17N2O3Pd
Calculation type: Geometry optimization TS
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: -1234.90800422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2288 1.5894 3.5923 5.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7259 -95.8566 -152.5569 -6.0059 -3.7611 14.4028

JOB |

Energies

Energy Value Units
SCF Done: -1234.90800422 Eh
Zero-point correction 0.331951 Eh
Thermal correction to Energy 0.353264 Eh
Thermal correction to Enthalpy 0.354208 Eh
Thermal correction to Gibbs Free Energy 0.279550 Eh
Sum of electronic and zero-point Energies -1234.576053 Eh
Sum of electronic and thermal Energies -1234.554741 Eh
Sum of electronic and thermal Enthalpies -1234.553796 Eh
Sum of electronic and thermal Free Energies -1234.628455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2288 1.5894 3.5923 5.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7260 -95.8566 -152.5569 -6.0059 -3.7611 14.4028

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