GENERAL INFO

Title: /CO2_hydrogenation_pathway CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485141
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: CH3Mo6O21Pt
Calculation type: Geometry optimization Minimum
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: -2150.42513934 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2241 4.4544 4.2681 6.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.2258 -336.4989 -323.0591 9.2605 3.2889 4.5152

JOB |

Energies

Energy Value Units
SCF Done: -2150.42513934 Eh
Zero-point correction 0.111344 Eh
Thermal correction to Energy 0.148035 Eh
Thermal correction to Enthalpy 0.148979 Eh
Thermal correction to Gibbs Free Energy 0.041251 Eh
Sum of electronic and zero-point Energies -2150.313795 Eh
Sum of electronic and thermal Energies -2150.277104 Eh
Sum of electronic and thermal Enthalpies -2150.276160 Eh
Sum of electronic and thermal Free Energies -2150.383888 Eh

Spin

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2241 4.4544 4.2681 6.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.2257 -336.4988 -323.0591 9.2605 3.2889 4.5152

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