GENERAL INFO

Title: /CO2_hydrogenation_pathway TS6c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485151
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: CH6Mo6O21Pt
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: -2152.10497010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0446 -3.3217 4.5478 5.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.8324 -365.1577 -309.3369 7.4242 -0.2209 -4.8960

JOB |

Energies

Energy Value Units
SCF Done: -2152.10497010 Eh
Zero-point correction 0.139095 Eh
Thermal correction to Energy 0.176752 Eh
Thermal correction to Enthalpy 0.177696 Eh
Thermal correction to Gibbs Free Energy 0.068510 Eh
Sum of electronic and zero-point Energies -2151.965875 Eh
Sum of electronic and thermal Energies -2151.928218 Eh
Sum of electronic and thermal Enthalpies -2151.927274 Eh
Sum of electronic and thermal Free Energies -2152.036460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0446 -3.3217 4.5478 5.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.8322 -365.1576 -309.3369 7.4242 -0.2209 -4.8960

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