GENERAL INFO

Title: /CO2_hydrogenation_pathway TS2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485133
Program: Gaussian 16 ES64L-G16RevC.02
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: -2226.18712663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4414 -2.4729 5.5074 6.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.8943 -360.3436 -334.6991 -1.5728 1.5544 -6.9283

JOB |

Energies

Energy Value Units
SCF Done: -2226.18712663 Eh
Zero-point correction 0.125383 Eh
Thermal correction to Energy 0.162569 Eh
Thermal correction to Enthalpy 0.163514 Eh
Thermal correction to Gibbs Free Energy 0.054253 Eh
Sum of electronic and zero-point Energies -2226.061743 Eh
Sum of electronic and thermal Energies -2226.024557 Eh
Sum of electronic and thermal Enthalpies -2226.023613 Eh
Sum of electronic and thermal Free Energies -2226.132874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4414 -2.4728 5.5074 6.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.8945 -360.3438 -334.6993 -1.5728 1.5544 -6.9282

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