GENERAL INFO

Title: /CO2_hydrogenation_pathway CHO+OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485142
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: CH5Mo6O22Pt
Calculation type: Geometry optimization Minimum
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: -2226.82006613 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8359 -1.1664 -2.9540 3.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.5925 -356.4762 -344.9406 -1.5406 -0.3390 -0.2279

JOB |

Energies

Energy Value Units
SCF Done: -2226.82006613 Eh
Zero-point correction 0.133808 Eh
Thermal correction to Energy 0.173232 Eh
Thermal correction to Enthalpy 0.174176 Eh
Thermal correction to Gibbs Free Energy 0.059885 Eh
Sum of electronic and zero-point Energies -2226.686258 Eh
Sum of electronic and thermal Energies -2226.646835 Eh
Sum of electronic and thermal Enthalpies -2226.645890 Eh
Sum of electronic and thermal Free Energies -2226.760181 Eh

Spin

S^2

S**2 before annihilation = 0.7550

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8360 -1.1664 -2.9540 3.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.5926 -356.4766 -344.9411 -1.5404 -0.3390 -0.2278

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