GENERAL INFO

Title: /CO2_hydrogenation_pathway TS5b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485146
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: CH5Mo6O21Pt
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: -2151.51434628 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9975 -3.5036 2.1782 4.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.3141 -349.3920 -323.3319 -1.9182 2.2571 -1.7004

JOB |

Energies

Energy Value Units
SCF Done: -2151.51434628 Eh
Zero-point correction 0.125582 Eh
Thermal correction to Energy 0.162894 Eh
Thermal correction to Enthalpy 0.163838 Eh
Thermal correction to Gibbs Free Energy 0.055017 Eh
Sum of electronic and zero-point Energies -2151.388764 Eh
Sum of electronic and thermal Energies -2151.351453 Eh
Sum of electronic and thermal Enthalpies -2151.350508 Eh
Sum of electronic and thermal Free Energies -2151.459329 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9975 -3.5037 2.1782 4.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.3141 -349.3919 -323.3317 -1.9181 2.2571 -1.7004

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