GENERAL INFO

Title: /CO2_hydrogenation_pathway/Small_species CH3OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485184
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: CH4O
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -115.748928198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6481 -1.4608 -0.0002 1.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.7613 -12.0772 -13.6705 2.2167 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -115.748928198 Eh
Zero-point correction 0.051414 Eh
Thermal correction to Energy 0.054728 Eh
Thermal correction to Enthalpy 0.055673 Eh
Thermal correction to Gibbs Free Energy 0.028690 Eh
Sum of electronic and zero-point Energies -115.697514 Eh
Sum of electronic and thermal Energies -115.694200 Eh
Sum of electronic and thermal Enthalpies -115.693256 Eh
Sum of electronic and thermal Free Energies -115.720239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6481 -1.4608 -0.0002 1.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.7613 -12.0772 -13.6705 2.2167 -0.0003 -0.0001

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