GENERAL INFO

Title: /side_reactions I8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103248
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: CH5O
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 C1 NOp 1

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: -116.047273498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7625 0.0005 -1.5928 2.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.7334 -8.2381 -11.4096 -0.0007 1.9662 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -116.047273498 Eh
Zero-point correction 0.063784 Eh
Thermal correction to Energy 0.067307 Eh
Thermal correction to Enthalpy 0.068251 Eh
Thermal correction to Gibbs Free Energy 0.040666 Eh
Sum of electronic and zero-point Energies -115.983489 Eh
Sum of electronic and thermal Energies -115.979967 Eh
Sum of electronic and thermal Enthalpies -115.979023 Eh
Sum of electronic and thermal Free Energies -116.006608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7625 0.0005 -1.5928 2.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.7334 -8.2381 -11.4096 -0.0007 1.9662 0.0004

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