GENERAL INFO

Title: /HFIP_mechanism sp_I11
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103297
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: CH4O
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

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: -115.785767196 Eh

Energy Value Units
HF -115.7857672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8818 -1.7289 0.0032 1.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9532 -12.2534 -13.9241 -2.3318 0.0069 -0.0005

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