GENERAL INFO

Title: /Mechanisms/No_Al/Uncatalyzed/TS/TS_Guess/Frozen Frozen
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7992
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 6 O 4
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

Frozen section

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: -456.856495466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3321 -2.2949 -3.6021 10.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9263 -86.7588 -74.4260 78.9565 42.2382 -34.9948

JOB |

Energies

Energy Value Units
SCF Done: -456.856495466 Eh
Zero-point correction 0.102522 Eh
Thermal correction to Energy 0.109186 Eh
Thermal correction to Enthalpy 0.110130 Eh
Thermal correction to Gibbs Free Energy 0.071375 Eh
Sum of electronic and zero-point Energies -456.753973 Eh
Sum of electronic and thermal Energies -456.747310 Eh
Sum of electronic and thermal Enthalpies -456.746366 Eh
Sum of electronic and thermal Free Energies -456.785120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3321 -2.2949 -3.6021 10.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9263 -86.7588 -74.4260 78.9565 42.2382 -34.9948

Report data Creative Commons License
This HTML file Creative Commons License