GENERAL INFO

Title: /CO2_hydrogenation_pathway TS1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485127
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: -2226.20815768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3888 -2.1879 -0.5155 3.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-429.6136 -345.7031 -344.7546 5.4420 -1.2632 0.9408

JOB |

Energies

Energy Value Units
SCF Done: -2226.20815768 Eh
Zero-point correction 0.120028 Eh
Thermal correction to Energy 0.158579 Eh
Thermal correction to Enthalpy 0.159523 Eh
Thermal correction to Gibbs Free Energy 0.045778 Eh
Sum of electronic and zero-point Energies -2226.088130 Eh
Sum of electronic and thermal Energies -2226.049579 Eh
Sum of electronic and thermal Enthalpies -2226.048635 Eh
Sum of electronic and thermal Free Energies -2226.162379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3889 -2.1878 -0.5153 3.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-429.6137 -345.7028 -344.7549 5.4421 -1.2632 0.9407

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