GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/TS_Isom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7899
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 5 O 4
Calculation type: Geometry optimization TS
Method(s): RB97D3 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -456.266703866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8642 -44.1334 34.6701 58.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7234 -457.7735 -296.8689 -145.7091 119.2412 319.3823

JOB |

Energies

Energy Value Units
SCF Done: -456.266703866 Eh
Zero-point correction 0.090224 Eh
Thermal correction to Energy 0.095983 Eh
Thermal correction to Enthalpy 0.096927 Eh
Thermal correction to Gibbs Free Energy 0.060447 Eh
Sum of electronic and zero-point Energies -456.176479 Eh
Sum of electronic and thermal Energies -456.170721 Eh
Sum of electronic and thermal Enthalpies -456.169777 Eh
Sum of electronic and thermal Free Energies -456.206257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8642 -44.1334 34.6701 58.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7234 -457.7734 -296.8688 -145.7091 119.2412 319.3822

Report data Creative Commons License
This HTML file Creative Commons License