GENERAL INFO

Title: /CO2_hydrogenation_pathway TS7a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485152
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: CH7Mo6O21Pt
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2152.70900110 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2474 2.5714 2.4696 4.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.2196 -350.8141 -326.5087 -3.5907 -3.2071 6.3818

JOB |

Energies

Energy Value Units
SCF Done: -2152.70900110 Eh
Zero-point correction 0.148344 Eh
Thermal correction to Energy 0.187386 Eh
Thermal correction to Enthalpy 0.188330 Eh
Thermal correction to Gibbs Free Energy 0.074684 Eh
Sum of electronic and zero-point Energies -2152.560657 Eh
Sum of electronic and thermal Energies -2152.521615 Eh
Sum of electronic and thermal Enthalpies -2152.520671 Eh
Sum of electronic and thermal Free Energies -2152.634317 Eh

Spin

S^2

S**2 before annihilation = 0.7573

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2473 2.5714 2.4697 4.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.2197 -350.8143 -326.5087 -3.5907 -3.2071 6.3818

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