GENERAL INFO

Title: /HFIP_mechanism ²R2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103242
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: CH3O
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -114.968625228 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3276 -0.0051 0.3336 2.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.2059 -12.5040 -11.3861 0.0052 -0.3463 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -114.968625228 Eh
Zero-point correction 0.035927 Eh
Thermal correction to Energy 0.038966 Eh
Thermal correction to Enthalpy 0.039910 Eh
Thermal correction to Gibbs Free Energy 0.012991 Eh
Sum of electronic and zero-point Energies -114.932698 Eh
Sum of electronic and thermal Energies -114.929660 Eh
Sum of electronic and thermal Enthalpies -114.928715 Eh
Sum of electronic and thermal Free Energies -114.955635 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3276 -0.0051 0.3336 2.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.2059 -12.5040 -11.3861 0.0052 -0.3463 -0.0069

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