GENERAL INFO

Title: /H2O2/proton-shuttle CR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314237
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C20H15N2O2Pd
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: -1158.63285985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6228 -1.7237 2.1439 5.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7005 -86.6371 -151.5662 -12.4248 0.2030 -8.1808

JOB |

Energies

Energy Value Units
SCF Done: -1158.63285985 Eh
Zero-point correction 0.310432 Eh
Thermal correction to Energy 0.330157 Eh
Thermal correction to Enthalpy 0.331101 Eh
Thermal correction to Gibbs Free Energy 0.259961 Eh
Sum of electronic and zero-point Energies -1158.322428 Eh
Sum of electronic and thermal Energies -1158.302703 Eh
Sum of electronic and thermal Enthalpies -1158.301759 Eh
Sum of electronic and thermal Free Energies -1158.372899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6228 -1.7237 2.1439 5.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7005 -86.6371 -151.5662 -12.4249 0.2030 -8.1808

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