GENERAL INFO

Title: /HFIP_mechanism I11
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103249
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: CH4O
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: 0 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: -115.639029217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7704 1.6947 -0.0029 1.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5816 -12.0174 -13.5229 2.2305 -0.0061 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -115.639029217 Eh
Zero-point correction 0.050739 Eh
Thermal correction to Energy 0.054066 Eh
Thermal correction to Enthalpy 0.055010 Eh
Thermal correction to Gibbs Free Energy 0.027993 Eh
Sum of electronic and zero-point Energies -115.588291 Eh
Sum of electronic and thermal Energies -115.584964 Eh
Sum of electronic and thermal Enthalpies -115.584019 Eh
Sum of electronic and thermal Free Energies -115.611036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7704 1.6947 -0.0029 1.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5816 -12.0174 -13.5229 2.2305 -0.0061 -0.0004

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