GENERAL INFO

Title: /CO2_hydrogenation_pathway TS6b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485150
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: CH6Mo6O21Pt
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: -2152.10740817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1342 1.5592 0.8066 2.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.8875 -349.6769 -331.7578 -3.9438 -2.1225 4.3897

JOB |

Energies

Energy Value Units
SCF Done: -2152.10740817 Eh
Zero-point correction 0.137348 Eh
Thermal correction to Energy 0.175527 Eh
Thermal correction to Enthalpy 0.176472 Eh
Thermal correction to Gibbs Free Energy 0.064874 Eh
Sum of electronic and zero-point Energies -2151.970060 Eh
Sum of electronic and thermal Energies -2151.931881 Eh
Sum of electronic and thermal Enthalpies -2151.930937 Eh
Sum of electronic and thermal Free Energies -2152.042535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1341 1.5592 0.8066 2.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.8871 -349.6774 -331.7580 -3.9436 -2.1225 4.3897

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