GENERAL INFO

Title: /CO2_hydrogenation_pathway TS5c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485147
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: CH7Mo6O22Pt
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: -2227.96637527 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2542 4.6550 2.3617 5.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.3148 -349.6395 -333.5236 -6.2862 0.4268 11.9818

JOB |

Energies

Energy Value Units
SCF Done: -2227.96637527 Eh
Zero-point correction 0.154024 Eh
Thermal correction to Energy 0.193367 Eh
Thermal correction to Enthalpy 0.194311 Eh
Thermal correction to Gibbs Free Energy 0.078953 Eh
Sum of electronic and zero-point Energies -2227.812351 Eh
Sum of electronic and thermal Energies -2227.773008 Eh
Sum of electronic and thermal Enthalpies -2227.772064 Eh
Sum of electronic and thermal Free Energies -2227.887422 Eh

Spin

S^2

S**2 before annihilation = 0.7543

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2541 4.6551 2.3617 5.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.3150 -349.6396 -333.5236 -6.2861 0.4268 11.9818

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