GENERAL INFO

Title: /CO2_hydrogenation_pathway/Small_species H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485186
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H2O
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -76.4432683565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0302 -0.0000 2.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.2943 -6.1822 -7.4675 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4432683565 Eh
Zero-point correction 0.021385 Eh
Thermal correction to Energy 0.024220 Eh
Thermal correction to Enthalpy 0.025164 Eh
Thermal correction to Gibbs Free Energy 0.003090 Eh
Sum of electronic and zero-point Energies -76.421883 Eh
Sum of electronic and thermal Energies -76.419048 Eh
Sum of electronic and thermal Enthalpies -76.418104 Eh
Sum of electronic and thermal Free Energies -76.440178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0302 0.0000 2.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.2943 -6.1822 -7.4675 0.0000 0.0000 0.0000

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