GENERAL INFO

Title: /CO2_hydrogenation_pathway TS4d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485156
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: CH6Mo6O22Pt
Calculation type: Geometry optimization TS
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2227.36330014 Eh

Spin

S^2

S**2 before annihilation = 2.0116

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6920 -1.3055 5.0957 5.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.1924 -363.6569 -322.9718 1.3523 -0.0464 -1.3792

JOB |

Energies

Energy Value Units
SCF Done: -2227.36330014 Eh
Zero-point correction 0.142809 Eh
Thermal correction to Energy 0.181710 Eh
Thermal correction to Enthalpy 0.182654 Eh
Thermal correction to Gibbs Free Energy 0.069237 Eh
Sum of electronic and zero-point Energies -2227.220491 Eh
Sum of electronic and thermal Energies -2227.181590 Eh
Sum of electronic and thermal Enthalpies -2227.180646 Eh
Sum of electronic and thermal Free Energies -2227.294063 Eh

Spin

S^2

S**2 before annihilation = 2.0116

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6921 -1.3054 5.0957 5.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.1924 -363.6570 -322.9718 1.3522 -0.0465 -1.3792

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