GENERAL INFO

Title: /CO2_hydrogenation_pathway TS2f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485134
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: CH5Mo6O22Pt
Calculation type: Geometry optimization TS
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2226.78309525 Eh

Spin

S^2

S**2 before annihilation = 0.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1991 0.8736 -1.3257 2.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.7824 -358.0393 -341.8638 8.0227 7.4032 -2.7670

JOB |

Energies

Energy Value Units
SCF Done: -2226.78309525 Eh
Zero-point correction 0.130850 Eh
Thermal correction to Energy 0.170134 Eh
Thermal correction to Enthalpy 0.171078 Eh
Thermal correction to Gibbs Free Energy 0.054035 Eh
Sum of electronic and zero-point Energies -2226.652246 Eh
Sum of electronic and thermal Energies -2226.612961 Eh
Sum of electronic and thermal Enthalpies -2226.612017 Eh
Sum of electronic and thermal Free Energies -2226.729061 Eh

Spin

S^2

S**2 before annihilation = 0.7555

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1991 0.8736 -1.3258 2.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.7829 -358.0395 -341.8635 8.0221 7.4033 -2.7668

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