GENERAL INFO

Title: /CO2_hydrogenation_pathway TS5d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485148
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: -2151.45494505 Eh

Spin

S^2

S**2 before annihilation = 0.7631

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2489 0.1171 3.5877 3.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.7434 -366.7379 -315.9172 0.3482 3.4064 -1.4149

JOB |

Energies

Energy Value Units
SCF Done: -2151.45494505 Eh
Zero-point correction 0.126787 Eh
Thermal correction to Energy 0.164458 Eh
Thermal correction to Enthalpy 0.165402 Eh
Thermal correction to Gibbs Free Energy 0.055011 Eh
Sum of electronic and zero-point Energies -2151.328158 Eh
Sum of electronic and thermal Energies -2151.290487 Eh
Sum of electronic and thermal Enthalpies -2151.289543 Eh
Sum of electronic and thermal Free Energies -2151.399934 Eh

Spin

S^2

S**2 before annihilation = 0.7631

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2488 0.1171 3.5877 3.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.7434 -366.7379 -315.9172 0.3482 3.4064 -1.4149

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