GENERAL INFO

Title: /CO2_hydrogenation_pathway CO(g)_(desorption)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485159
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H3Mo6O20Pt
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: -2036.97418925 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2676 -0.1714 -0.9819 1.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.6887 -348.1913 -306.4390 -1.6001 1.0102 -3.6612

JOB |

Energies

Energy Value Units
SCF Done: -2036.97418925 Eh
Zero-point correction 0.100987 Eh
Thermal correction to Energy 0.136886 Eh
Thermal correction to Enthalpy 0.137830 Eh
Thermal correction to Gibbs Free Energy 0.028621 Eh
Sum of electronic and zero-point Energies -2036.873202 Eh
Sum of electronic and thermal Energies -2036.837304 Eh
Sum of electronic and thermal Enthalpies -2036.836359 Eh
Sum of electronic and thermal Free Energies -2036.945569 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2676 -0.1715 -0.9820 1.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.6894 -348.1917 -306.4394 -1.6002 1.0104 -3.6612

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