GENERAL INFO

Title: /reactants KCN_dioxane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329768
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C5H8NO2K
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1000.64787641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0185 -7.5723 13.6470 15.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6258 -95.4630 -181.9910 58.0665 -103.7024 74.8550

JOB |

Energies

Energy Value Units
SCF Done: -1000.64787641 Eh
Zero-point correction 0.129297 Eh
Thermal correction to Energy 0.140465 Eh
Thermal correction to Enthalpy 0.141409 Eh
Thermal correction to Gibbs Free Energy 0.088573 Eh
Sum of electronic and zero-point Energies -1000.518580 Eh
Sum of electronic and thermal Energies -1000.507411 Eh
Sum of electronic and thermal Enthalpies -1000.506467 Eh
Sum of electronic and thermal Free Energies -1000.559303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0185 -7.5723 13.6470 15.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6257 -95.4630 -181.9910 58.0665 -103.7024 74.8550

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