GENERAL INFO

Title: /CO2_hydrogenation_pathway TS2c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485131
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: -2226.80471429 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1523 2.6863 2.5200 3.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.9254 -356.8888 -329.3015 -4.2042 -1.2042 11.2408

JOB |

Energies

Energy Value Units
SCF Done: -2226.80471429 Eh
Zero-point correction 0.130195 Eh
Thermal correction to Energy 0.169491 Eh
Thermal correction to Enthalpy 0.170435 Eh
Thermal correction to Gibbs Free Energy 0.054290 Eh
Sum of electronic and zero-point Energies -2226.674519 Eh
Sum of electronic and thermal Energies -2226.635224 Eh
Sum of electronic and thermal Enthalpies -2226.634280 Eh
Sum of electronic and thermal Free Energies -2226.750424 Eh

Spin

S^2

S**2 before annihilation = 0.7542

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1522 2.6863 2.5200 3.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.9254 -356.8888 -329.3014 -4.2042 -1.2042 11.2407

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