GENERAL INFO

Title: /CO2_hydrogenation_pathway TS3c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485140
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: -2226.76596231 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3874 -5.7630 -3.2943 6.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.5219 -345.1215 -352.7456 7.2957 1.6870 6.4803

JOB |

Energies

Energy Value Units
SCF Done: -2226.76596231 Eh
Zero-point correction 0.126934 Eh
Thermal correction to Energy 0.166105 Eh
Thermal correction to Enthalpy 0.167049 Eh
Thermal correction to Gibbs Free Energy 0.050770 Eh
Sum of electronic and zero-point Energies -2226.639028 Eh
Sum of electronic and thermal Energies -2226.599857 Eh
Sum of electronic and thermal Enthalpies -2226.598913 Eh
Sum of electronic and thermal Free Energies -2226.715193 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3873 -5.7631 -3.2943 6.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.5219 -345.1212 -352.7452 7.2960 1.6869 6.4800

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