GENERAL INFO

Title: /CO2_hydrogenation_pathway CH2OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485163
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: CH6Mo6O21Pt
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2152.17619040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4614 -1.6034 1.2633 2.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.3276 -360.4659 -322.4199 0.8090 1.5800 -0.3817

JOB |

Energies

Energy Value Units
SCF Done: -2152.17619040 Eh
Zero-point correction 0.144455 Eh
Thermal correction to Energy 0.182962 Eh
Thermal correction to Enthalpy 0.183906 Eh
Thermal correction to Gibbs Free Energy 0.070625 Eh
Sum of electronic and zero-point Energies -2152.031736 Eh
Sum of electronic and thermal Energies -2151.993228 Eh
Sum of electronic and thermal Enthalpies -2151.992284 Eh
Sum of electronic and thermal Free Energies -2152.105566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4614 -1.6034 1.2633 2.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.3275 -360.4661 -322.4199 0.8090 1.5800 -0.3817

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