GENERAL INFO

Title: /CO2_hydrogenation_pathway TS2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485129
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: CH4Mo6O22Pt
Calculation type: Geometry optimization TS
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: -2226.24568135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2501 -5.3762 -3.6791 6.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.7562 -350.5861 -349.1091 7.9842 3.9796 6.1632

JOB |

Energies

Energy Value Units
SCF Done: -2226.24568135 Eh
Zero-point correction 0.119951 Eh
Thermal correction to Energy 0.157975 Eh
Thermal correction to Enthalpy 0.158919 Eh
Thermal correction to Gibbs Free Energy 0.047005 Eh
Sum of electronic and zero-point Energies -2226.125730 Eh
Sum of electronic and thermal Energies -2226.087706 Eh
Sum of electronic and thermal Enthalpies -2226.086762 Eh
Sum of electronic and thermal Free Energies -2226.198676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2500 -5.3761 -3.6791 6.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.7552 -350.5853 -349.1088 7.9842 3.9795 6.1632

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