GENERAL INFO

Title: /side_reactions I7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103255
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: H3O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group CS NOp 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -76.7660112128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -1.9445 -0.0000 1.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.5466 -5.9298 -2.5656 0.0138 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.7660112128 Eh
Zero-point correction 0.033489 Eh
Thermal correction to Energy 0.036380 Eh
Thermal correction to Enthalpy 0.037325 Eh
Thermal correction to Gibbs Free Energy 0.014319 Eh
Sum of electronic and zero-point Energies -76.732522 Eh
Sum of electronic and thermal Energies -76.729631 Eh
Sum of electronic and thermal Enthalpies -76.728687 Eh
Sum of electronic and thermal Free Energies -76.751692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -1.9445 0.0000 1.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.5466 -5.9298 -2.5656 0.0138 -0.0000 -0.0000

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