GENERAL INFO

Title: /CO2_hydrogenation_pathway CH2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485160
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: -2151.57796740 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6287 -1.1785 5.0233 5.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.6135 -360.0047 -322.9132 0.3045 -4.2680 -4.3318

JOB |

Energies

Energy Value Units
SCF Done: -2151.57796740 Eh
Zero-point correction 0.132871 Eh
Thermal correction to Energy 0.170377 Eh
Thermal correction to Enthalpy 0.171322 Eh
Thermal correction to Gibbs Free Energy 0.061060 Eh
Sum of electronic and zero-point Energies -2151.445096 Eh
Sum of electronic and thermal Energies -2151.407590 Eh
Sum of electronic and thermal Enthalpies -2151.406646 Eh
Sum of electronic and thermal Free Energies -2151.516908 Eh

Spin

S^2

S**2 before annihilation = 0.7552

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6287 -1.1785 5.0232 5.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.6134 -360.0050 -322.9134 0.3045 -4.2681 -4.3317

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