GENERAL INFO

Title: /CO2_hydrogenation_pathway TS6a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485149
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: -2152.15525452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9547 -2.3363 4.9997 5.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.7744 -359.4909 -310.3184 2.1446 3.0034 -3.4563

JOB |

Energies

Energy Value Units
SCF Done: -2152.15525452 Eh
Zero-point correction 0.140146 Eh
Thermal correction to Energy 0.177516 Eh
Thermal correction to Enthalpy 0.178460 Eh
Thermal correction to Gibbs Free Energy 0.069999 Eh
Sum of electronic and zero-point Energies -2152.015108 Eh
Sum of electronic and thermal Energies -2151.977738 Eh
Sum of electronic and thermal Enthalpies -2151.976794 Eh
Sum of electronic and thermal Free Energies -2152.085255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9548 -2.3362 4.9997 5.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.7741 -359.4907 -310.3182 2.1446 3.0034 -3.4563

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