GENERAL INFO

Title: /HFIP_mechanism 1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103237
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H13NO
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: -556.674043057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0551 0.5647 0.3103 3.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4371 -67.1814 -78.2782 -4.7842 -1.2396 -2.8499

JOB |

Energies

Energy Value Units
SCF Done: -556.674043057 Eh
Zero-point correction 0.220060 Eh
Thermal correction to Energy 0.231046 Eh
Thermal correction to Enthalpy 0.231990 Eh
Thermal correction to Gibbs Free Energy 0.183208 Eh
Sum of electronic and zero-point Energies -556.453983 Eh
Sum of electronic and thermal Energies -556.442997 Eh
Sum of electronic and thermal Enthalpies -556.442053 Eh
Sum of electronic and thermal Free Energies -556.490836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0551 0.5647 0.3103 3.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4371 -67.1814 -78.2782 -4.7843 -1.2396 -2.8499

Report data Creative Commons License
This HTML file Creative Commons License