GENERAL INFO

Title: /CO2_hydrogenation_pathway COH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485158
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: CH4Mo6O21Pt
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: -2150.92538900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0918 -2.4261 1.9466 3.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.3356 -357.2029 -317.2250 6.8468 -4.4384 -2.3564

JOB |

Energies

Energy Value Units
SCF Done: -2150.92538900 Eh
Zero-point correction 0.121253 Eh
Thermal correction to Energy 0.159215 Eh
Thermal correction to Enthalpy 0.160159 Eh
Thermal correction to Gibbs Free Energy 0.048411 Eh
Sum of electronic and zero-point Energies -2150.804136 Eh
Sum of electronic and thermal Energies -2150.766174 Eh
Sum of electronic and thermal Enthalpies -2150.765230 Eh
Sum of electronic and thermal Free Energies -2150.876978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0918 -2.4261 1.9464 3.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.3352 -357.2037 -317.2252 6.8464 -4.4385 -2.3566

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