GENERAL INFO

Title: TS-CO2RR-TEOAassisted
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215557
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: C29H39N3O9Rh
Calculation type: Single point TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -2078.87856190 Eh
Zero-point correction 0.662298 Eh
Thermal correction to Energy 0.708140 Eh
Thermal correction to Enthalpy 0.709084 Eh
Thermal correction to Gibbs Free Energy 0.580216 Eh
Sum of electronic and zero-point Energies -2078.216264 Eh
Sum of electronic and thermal Energies -2078.170422 Eh
Sum of electronic and thermal Enthalpies -2078.169478 Eh
Sum of electronic and thermal Free Energies -2078.298345 Eh

Spin

S^2

S**2 before annihilation = 0.7727

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8371 4.5272 3.7257 5.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1933 -467.7978 -535.1950 377.8627 287.6584 -248.9027

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