GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Product Product
Browse item: https://www.iochem-bd.org:443/handle/10/509
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan: Institute of Chemical Research of Catalonia
Formula: C 4 H 6 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: 0 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: -456.806682379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3264 0.6071 7.8082 8.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5090 -35.7583 -138.9052 -18.6421 44.2435 70.3593

JOB |

Energies

Energy Value Units
SCF Done: -456.806682379 Eh
Zero-point correction 0.105141 Eh
Thermal correction to Energy 0.112620 Eh
Thermal correction to Enthalpy 0.113564 Eh
Thermal correction to Gibbs Free Energy 0.072887 Eh
Sum of electronic and zero-point Energies -456.701541 Eh
Sum of electronic and thermal Energies -456.694063 Eh
Sum of electronic and thermal Enthalpies -456.693119 Eh
Sum of electronic and thermal Free Energies -456.733795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3264 0.6071 7.8082 8.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5090 -35.7584 -138.9052 -18.6421 44.2435 70.3594

Report data Creative Commons License
This HTML file Creative Commons License