GENERAL INFO

Title: /CO2_hydrogenation_pathway TS3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485138
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: -2226.86084243 Eh

Spin

S^2

S**2 before annihilation = 0.7554

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9300 -4.2665 6.1672 7.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.8393 -375.2075 -320.6012 5.9753 2.9570 -6.0303

JOB |

Energies

Energy Value Units
SCF Done: -2226.86084243 Eh
Zero-point correction 0.132439 Eh
Thermal correction to Energy 0.170201 Eh
Thermal correction to Enthalpy 0.171146 Eh
Thermal correction to Gibbs Free Energy 0.061350 Eh
Sum of electronic and zero-point Energies -2226.728403 Eh
Sum of electronic and thermal Energies -2226.690641 Eh
Sum of electronic and thermal Enthalpies -2226.689697 Eh
Sum of electronic and thermal Free Energies -2226.799493 Eh

Spin

S^2

S**2 before annihilation = 0.7554

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9300 -4.2665 6.1672 7.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.8394 -375.2074 -320.6011 5.9752 2.9571 -6.0303

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