GENERAL INFO

Title: /side_reactions I4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103247
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: HO
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 C*V NOp 4

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: -75.7750520653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.2828 1.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8222 -7.8222 -6.8154 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -75.7750520653 Eh
Zero-point correction 0.007932 Eh
Thermal correction to Energy 0.010293 Eh
Thermal correction to Enthalpy 0.011237 Eh
Thermal correction to Gibbs Free Energy -0.008355 Eh
Sum of electronic and zero-point Energies -75.767120 Eh
Sum of electronic and thermal Energies -75.764759 Eh
Sum of electronic and thermal Enthalpies -75.763815 Eh
Sum of electronic and thermal Free Energies -75.783407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.2828 1.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8222 -7.8222 -6.8154 0.0000 0.0000 0.0000

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