GENERAL INFO

Title: /CO2_hydrogenation_pathway TS2g
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485135
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: -2226.77236356 Eh

Spin

S^2

S**2 before annihilation = 0.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6804 -2.3401 3.5583 5.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.3505 -368.2773 -318.4294 3.4149 3.2826 -2.3121

JOB |

Energies

Energy Value Units
SCF Done: -2226.77236356 Eh
Zero-point correction 0.133697 Eh
Thermal correction to Energy 0.171199 Eh
Thermal correction to Enthalpy 0.172143 Eh
Thermal correction to Gibbs Free Energy 0.063116 Eh
Sum of electronic and zero-point Energies -2226.638666 Eh
Sum of electronic and thermal Energies -2226.601164 Eh
Sum of electronic and thermal Enthalpies -2226.600220 Eh
Sum of electronic and thermal Free Energies -2226.709247 Eh

Spin

S^2

S**2 before annihilation = 0.7555

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6804 -2.3401 3.5584 5.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.3506 -368.2775 -318.4296 3.4149 3.2827 -2.3121

Report data Creative Commons License
This HTML file Creative Commons License