GENERAL INFO

Title: /CO2_hydrogenation_pathway TS1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485126
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: -2226.21905556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6893 -6.2668 3.1954 7.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.3783 -356.8709 -333.7204 -1.2248 -0.2720 -4.5469

JOB |

Energies

Energy Value Units
SCF Done: -2226.21905556 Eh
Zero-point correction 0.122019 Eh
Thermal correction to Energy 0.160246 Eh
Thermal correction to Enthalpy 0.161190 Eh
Thermal correction to Gibbs Free Energy 0.047295 Eh
Sum of electronic and zero-point Energies -2226.097036 Eh
Sum of electronic and thermal Energies -2226.058810 Eh
Sum of electronic and thermal Enthalpies -2226.057866 Eh
Sum of electronic and thermal Free Energies -2226.171761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6893 -6.2668 3.1955 7.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.3785 -356.8710 -333.7206 -1.2248 -0.2720 -4.5469

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