GENERAL INFO

Title: /Pathway_c5c4_no_cat C1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Villar-Yanez, Alba
Formula: C11H12O3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -651.985868487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4415 0.7667 -0.2005 1.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3727 -82.9560 -79.9826 4.5573 -2.1571 1.3139

JOB |

Energies

Energy Value Units
SCF Done: -651.985868487 Eh
Zero-point correction 0.215268 Eh
Thermal correction to Energy 0.226253 Eh
Thermal correction to Enthalpy 0.227198 Eh
Thermal correction to Gibbs Free Energy 0.178213 Eh
Sum of electronic and zero-point Energies -651.770600 Eh
Sum of electronic and thermal Energies -651.759615 Eh
Sum of electronic and thermal Enthalpies -651.758671 Eh
Sum of electronic and thermal Free Energies -651.807655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4415 0.7667 -0.2005 1.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3728 -82.9560 -79.9826 4.5573 -2.1571 1.3139

Report data Creative Commons License
This HTML file Creative Commons License