GENERAL INFO

Title: /CO2_hydrogenation_pathway TS3b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485139
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: -2226.78860449 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9585 -3.1284 -0.6170 3.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-452.5222 -366.2800 -318.5320 1.8900 3.4391 -4.6590

JOB |

Energies

Energy Value Units
SCF Done: -2226.78860449 Eh
Zero-point correction 0.134016 Eh
Thermal correction to Energy 0.173187 Eh
Thermal correction to Enthalpy 0.174131 Eh
Thermal correction to Gibbs Free Energy 0.058165 Eh
Sum of electronic and zero-point Energies -2226.654588 Eh
Sum of electronic and thermal Energies -2226.615417 Eh
Sum of electronic and thermal Enthalpies -2226.614473 Eh
Sum of electronic and thermal Free Energies -2226.730439 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9586 -3.1285 -0.6169 3.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-452.5228 -366.2800 -318.5322 1.8901 3.4396 -4.6591

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