GENERAL INFO

Title: /CO2_hydrogenation_pathway CHO+O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485165
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: CH4Mo6O22Pt
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: -2226.23617805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4641 -3.8490 2.5035 5.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-431.5032 -347.2043 -332.8888 -3.8076 -2.3343 -5.6724

JOB |

Energies

Energy Value Units
SCF Done: -2226.23617805 Eh
Zero-point correction 0.124208 Eh
Thermal correction to Energy 0.163367 Eh
Thermal correction to Enthalpy 0.164311 Eh
Thermal correction to Gibbs Free Energy 0.050128 Eh
Sum of electronic and zero-point Energies -2226.111970 Eh
Sum of electronic and thermal Energies -2226.072811 Eh
Sum of electronic and thermal Enthalpies -2226.071867 Eh
Sum of electronic and thermal Free Energies -2226.186050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4641 -3.8489 2.5035 5.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-431.5025 -347.2045 -332.8885 -3.8077 -2.3343 -5.6724

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