GENERAL INFO

Title: /Pathway_c5c4_cat B1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36303
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: -651.943278985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9956 -0.0004 -1.1174 3.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3802 -76.8929 -74.6008 -0.0017 1.6380 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -651.943278985 Eh
Zero-point correction 0.212278 Eh
Thermal correction to Energy 0.224365 Eh
Thermal correction to Enthalpy 0.225309 Eh
Thermal correction to Gibbs Free Energy 0.173659 Eh
Sum of electronic and zero-point Energies -651.731001 Eh
Sum of electronic and thermal Energies -651.718914 Eh
Sum of electronic and thermal Enthalpies -651.717970 Eh
Sum of electronic and thermal Free Energies -651.769620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9956 -0.0004 -1.1174 3.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3802 -76.8929 -74.6008 -0.0017 1.6380 -0.0005

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