GENERAL INFO

Title: /CO2_hydrogenation_pathway CH2OO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485143
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: -2226.82024034 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3806 -2.0607 -2.7254 3.4379

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.1991 -380.9887 -311.7040 -1.6588 -3.9027 -0.0800

JOB |

Energies

Energy Value Units
SCF Done: -2226.82024034 Eh
Zero-point correction 0.138273 Eh
Thermal correction to Energy 0.175869 Eh
Thermal correction to Enthalpy 0.176814 Eh
Thermal correction to Gibbs Free Energy 0.068959 Eh
Sum of electronic and zero-point Energies -2226.681968 Eh
Sum of electronic and thermal Energies -2226.644371 Eh
Sum of electronic and thermal Enthalpies -2226.643427 Eh
Sum of electronic and thermal Free Energies -2226.751281 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3806 -2.0608 -2.7255 3.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.1991 -380.9887 -311.7040 -1.6587 -3.9027 -0.0799

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