GENERAL INFO

Title: /CO2_hydrogenation_pathway TS2d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485132
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: CH5Mo6O22Pt
Calculation type: Geometry optimization TS
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2226.78038850 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2482 -0.1509 4.7456 4.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-429.8324 -368.1672 -319.4527 -1.3823 -2.5846 1.2781

JOB |

Energies

Energy Value Units
SCF Done: -2226.78038850 Eh
Zero-point correction 0.130694 Eh
Thermal correction to Energy 0.169429 Eh
Thermal correction to Enthalpy 0.170373 Eh
Thermal correction to Gibbs Free Energy 0.057703 Eh
Sum of electronic and zero-point Energies -2226.649694 Eh
Sum of electronic and thermal Energies -2226.610960 Eh
Sum of electronic and thermal Enthalpies -2226.610016 Eh
Sum of electronic and thermal Free Energies -2226.722685 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2482 -0.1509 4.7457 4.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-429.8326 -368.1674 -319.4528 -1.3822 -2.5847 1.2781

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