GENERAL INFO

Title: /H2O2/proton-shuttle C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314238
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C20H17N2O3Pd
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1235.06602183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8101 1.1352 3.9337 9.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7455 -106.8362 -149.5897 -21.1943 10.9343 -7.7421

JOB |

Energies

Energy Value Units
SCF Done: -1235.06602183 Eh
Zero-point correction 0.337634 Eh
Thermal correction to Energy 0.359380 Eh
Thermal correction to Enthalpy 0.360325 Eh
Thermal correction to Gibbs Free Energy 0.285500 Eh
Sum of electronic and zero-point Energies -1234.728388 Eh
Sum of electronic and thermal Energies -1234.706641 Eh
Sum of electronic and thermal Enthalpies -1234.705697 Eh
Sum of electronic and thermal Free Energies -1234.780522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8101 1.1352 3.9337 9.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7455 -106.8362 -149.5897 -21.1943 10.9343 -7.7421

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