GENERAL INFO

Title: TS-CO2RR-unassisted
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215555
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: C23H24N2O6Rh
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -1560.93578331 Eh

Spin

S^2

S**2 before annihilation = 0.7722

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6821 7.1836 6.5987 10.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
294.8771 -529.1463 -686.8095 558.3591 463.1676 -423.6700

JOB |

Energies

Energy Value Units
SCF Done: -1560.93578331 Eh
Zero-point correction 0.435656 Eh
Thermal correction to Energy 0.468108 Eh
Thermal correction to Enthalpy 0.469052 Eh
Thermal correction to Gibbs Free Energy 0.369459 Eh
Sum of electronic and zero-point Energies -1560.500128 Eh
Sum of electronic and thermal Energies -1560.467675 Eh
Sum of electronic and thermal Enthalpies -1560.466731 Eh
Sum of electronic and thermal Free Energies -1560.566325 Eh

Spin

S^2

S**2 before annihilation = 0.7722

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6821 7.1836 6.5987 10.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
294.8767 -529.1465 -686.8093 558.3595 463.1674 -423.6702

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