GENERAL INFO

Title: /CO2_hydrogenation_pathway TS5a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485145
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: CH5Mo6O21Pt
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: -2151.53340247 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1146 -1.6643 4.5344 5.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-434.3543 -363.8550 -310.7090 1.4861 3.1915 -0.6017

JOB |

Energies

Energy Value Units
SCF Done: -2151.53340247 Eh
Zero-point correction 0.128188 Eh
Thermal correction to Energy 0.165543 Eh
Thermal correction to Enthalpy 0.166487 Eh
Thermal correction to Gibbs Free Energy 0.056219 Eh
Sum of electronic and zero-point Energies -2151.405215 Eh
Sum of electronic and thermal Energies -2151.367860 Eh
Sum of electronic and thermal Enthalpies -2151.366916 Eh
Sum of electronic and thermal Free Energies -2151.477183 Eh

Spin

S^2

S**2 before annihilation = 0.7553

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1146 -1.6644 4.5344 5.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-434.3545 -363.8551 -310.7090 1.4860 3.1916 -0.6017

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