GENERAL INFO

Title: /CO2_hydrogenation_pathway CH3OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485164
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: CH7Mo6O21Pt
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: -2152.77763172 Eh

Spin

S^2

S**2 before annihilation = 0.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6791 -2.4740 7.6176 8.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.8102 -366.3437 -316.0180 5.9366 -12.0297 -13.5573

JOB |

Energies

Energy Value Units
SCF Done: -2152.77763172 Eh
Zero-point correction 0.156353 Eh
Thermal correction to Energy 0.195128 Eh
Thermal correction to Enthalpy 0.196073 Eh
Thermal correction to Gibbs Free Energy 0.083149 Eh
Sum of electronic and zero-point Energies -2152.621279 Eh
Sum of electronic and thermal Energies -2152.582503 Eh
Sum of electronic and thermal Enthalpies -2152.581559 Eh
Sum of electronic and thermal Free Energies -2152.694483 Eh

Spin

S^2

S**2 before annihilation = 0.7555

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6791 -2.4741 7.6176 8.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.8101 -366.3438 -316.0180 5.9366 -12.0297 -13.5572

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