GENERAL INFO

Title: /CO2_hydrogenation_pathway TS4a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485153
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: CH4Mo6O21Pt
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: -2150.95516795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8779 -0.7808 2.4560 3.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.9750 -361.4936 -318.3595 1.3452 3.4393 2.6680

JOB |

Energies

Energy Value Units
SCF Done: -2150.95516795 Eh
Zero-point correction 0.116185 Eh
Thermal correction to Energy 0.153586 Eh
Thermal correction to Enthalpy 0.154530 Eh
Thermal correction to Gibbs Free Energy 0.044210 Eh
Sum of electronic and zero-point Energies -2150.838983 Eh
Sum of electronic and thermal Energies -2150.801582 Eh
Sum of electronic and thermal Enthalpies -2150.800638 Eh
Sum of electronic and thermal Free Energies -2150.910957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8779 -0.7808 2.4560 3.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.9750 -361.4937 -318.3594 1.3451 3.4393 2.6680

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