GENERAL INFO

Title: /CO2_hydrogenation_pathway TS1c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485128
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: CH4Mo6O22Pt
Calculation type: Geometry optimization TS
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: -2226.19564198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6677 -3.6119 0.1939 3.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.6403 -350.4149 -334.8107 -1.0675 3.6428 -0.8953

JOB |

Energies

Energy Value Units
SCF Done: -2226.19564198 Eh
Zero-point correction 0.120267 Eh
Thermal correction to Energy 0.159072 Eh
Thermal correction to Enthalpy 0.160016 Eh
Thermal correction to Gibbs Free Energy 0.046404 Eh
Sum of electronic and zero-point Energies -2226.075375 Eh
Sum of electronic and thermal Energies -2226.036570 Eh
Sum of electronic and thermal Enthalpies -2226.035626 Eh
Sum of electronic and thermal Free Energies -2226.149238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6677 -3.6120 0.1939 3.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.6405 -350.4149 -334.8108 -1.0674 3.6427 -0.8953

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