GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/Prod_Isom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7894
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 5 O 4
Calculation type: Geometry optimization Minimum
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: -456.275996851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9407 -43.4739 31.0159 54.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2764 -445.8673 -257.5450 -108.7989 90.8728 282.3484

JOB |

Energies

Energy Value Units
SCF Done: -456.275996851 Eh
Zero-point correction 0.089708 Eh
Thermal correction to Energy 0.096590 Eh
Thermal correction to Enthalpy 0.097534 Eh
Thermal correction to Gibbs Free Energy 0.057935 Eh
Sum of electronic and zero-point Energies -456.186288 Eh
Sum of electronic and thermal Energies -456.179407 Eh
Sum of electronic and thermal Enthalpies -456.178463 Eh
Sum of electronic and thermal Free Energies -456.218061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9407 -43.4739 31.0159 54.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2764 -445.8673 -257.5450 -108.7989 90.8728 282.3484

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