GENERAL INFO

Title: /HFIP_mechanism 3a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103246
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H11NO
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: -555.463761349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2936 1.6761 0.0762 4.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0274 -64.8993 -78.8724 -6.9383 0.3203 -2.4632

JOB |

Energies

Energy Value Units
SCF Done: -555.463761349 Eh
Zero-point correction 0.197367 Eh
Thermal correction to Energy 0.207805 Eh
Thermal correction to Enthalpy 0.208749 Eh
Thermal correction to Gibbs Free Energy 0.161127 Eh
Sum of electronic and zero-point Energies -555.266395 Eh
Sum of electronic and thermal Energies -555.255956 Eh
Sum of electronic and thermal Enthalpies -555.255012 Eh
Sum of electronic and thermal Free Energies -555.302635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2936 1.6761 0.0762 4.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0274 -64.8993 -78.8724 -6.9383 0.3203 -2.4632

Report data Creative Commons License
This HTML file Creative Commons License