GENERAL INFO

Title: /CO2_hydrogenation_pathway/Small_species H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485185
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H2
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group D*H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -1.17171153480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.0211 -2.0211 -1.5034 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1.17171153480 Eh
Zero-point correction 0.009888 Eh
Thermal correction to Energy 0.012248 Eh
Thermal correction to Enthalpy 0.013192 Eh
Thermal correction to Gibbs Free Energy -0.001603 Eh
Sum of electronic and zero-point Energies -1.161824 Eh
Sum of electronic and thermal Energies -1.159463 Eh
Sum of electronic and thermal Enthalpies -1.158519 Eh
Sum of electronic and thermal Free Energies -1.173315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.0211 -2.0211 -1.5034 -0.0000 -0.0000 0.0000

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