GENERAL INFO

Title: /CO2_hydrogenation_pathway TS2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485130
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: -2226.24316530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1391 -2.9159 -0.0993 3.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-456.3274 -367.8754 -318.5535 -3.0055 2.9631 6.4506

JOB |

Energies

Energy Value Units
SCF Done: -2226.24316530 Eh
Zero-point correction 0.124223 Eh
Thermal correction to Energy 0.162779 Eh
Thermal correction to Enthalpy 0.163724 Eh
Thermal correction to Gibbs Free Energy 0.049947 Eh
Sum of electronic and zero-point Energies -2226.118942 Eh
Sum of electronic and thermal Energies -2226.080386 Eh
Sum of electronic and thermal Enthalpies -2226.079442 Eh
Sum of electronic and thermal Free Energies -2226.193219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1391 -2.9159 -0.0992 3.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-456.3265 -367.8747 -318.5530 -3.0058 2.9635 6.4504

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