GENERAL INFO

Title: /pKa HEdot
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/39481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C13H18NO4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -861.662173993 Eh

Spin

S^2

S**2 before annihilation = 0.7725

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5566 -8.2399 4.5932 9.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7108 -151.5249 -96.7913 -8.3485 5.5865 3.5700

JOB |

Energies

Energy Value Units
SCF Done: -861.662173993 Eh
Zero-point correction 0.297988 Eh
Thermal correction to Energy 0.317604 Eh
Thermal correction to Enthalpy 0.318548 Eh
Thermal correction to Gibbs Free Energy 0.248514 Eh
Sum of electronic and zero-point Energies -861.364186 Eh
Sum of electronic and thermal Energies -861.344570 Eh
Sum of electronic and thermal Enthalpies -861.343626 Eh
Sum of electronic and thermal Free Energies -861.413660 Eh

Spin

S^2

S**2 before annihilation = 0.7725

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5566 -8.2399 4.5932 9.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7108 -151.5249 -96.7913 -8.3485 5.5865 3.5700

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