GENERAL INFO

Title: /CO2_hydrogenation_pathway TS4c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485155
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: -2227.37779974 Eh

Spin

S^2

S**2 before annihilation = 2.0092

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1457 -3.7194 5.6550 6.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.4504 -376.5461 -324.7469 1.1427 6.2124 -4.3739

JOB |

Energies

Energy Value Units
SCF Done: -2227.37779974 Eh
Zero-point correction 0.140623 Eh
Thermal correction to Energy 0.179266 Eh
Thermal correction to Enthalpy 0.180211 Eh
Thermal correction to Gibbs Free Energy 0.068155 Eh
Sum of electronic and zero-point Energies -2227.237177 Eh
Sum of electronic and thermal Energies -2227.198533 Eh
Sum of electronic and thermal Enthalpies -2227.197589 Eh
Sum of electronic and thermal Free Energies -2227.309645 Eh

Spin

S^2

S**2 before annihilation = 2.0092

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1457 -3.7194 5.6550 6.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.4503 -376.5463 -324.7470 1.1427 6.2124 -4.3738

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