GENERAL INFO

Title: /CO2_hydrogenation_pathway CHOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485161
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: CH5Mo6O21Pt
Calculation type: Geometry optimization Minimum
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: -2151.53071543 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9500 -0.3418 3.6337 3.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-436.0631 -365.5598 -312.1851 2.0333 -2.1196 3.8466

JOB |

Energies

Energy Value Units
SCF Done: -2151.53071543 Eh
Zero-point correction 0.132301 Eh
Thermal correction to Energy 0.170403 Eh
Thermal correction to Enthalpy 0.171348 Eh
Thermal correction to Gibbs Free Energy 0.058627 Eh
Sum of electronic and zero-point Energies -2151.398414 Eh
Sum of electronic and thermal Energies -2151.360312 Eh
Sum of electronic and thermal Enthalpies -2151.359368 Eh
Sum of electronic and thermal Free Energies -2151.472088 Eh

Spin

S^2

S**2 before annihilation = 0.7587

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9500 -0.3418 3.6335 3.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-436.0628 -365.5596 -312.1849 2.0328 -2.1197 3.8467

Report data Creative Commons License
This HTML file Creative Commons License