GENERAL INFO

Title: /CO2_hydrogenation_pathway CH2OOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485167
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: CH6Mo6O22Pt
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2227.44152124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6818 -0.4829 2.0513 2.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-438.2585 -365.4908 -320.8463 -0.9754 0.8824 2.7849

JOB |

Energies

Energy Value Units
SCF Done: -2227.44152124 Eh
Zero-point correction 0.149502 Eh
Thermal correction to Energy 0.188860 Eh
Thermal correction to Enthalpy 0.189804 Eh
Thermal correction to Gibbs Free Energy 0.075809 Eh
Sum of electronic and zero-point Energies -2227.292020 Eh
Sum of electronic and thermal Energies -2227.252662 Eh
Sum of electronic and thermal Enthalpies -2227.251717 Eh
Sum of electronic and thermal Free Energies -2227.365712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6818 -0.4829 2.0513 2.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-438.2583 -365.4909 -320.8463 -0.9753 0.8824 2.7849

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