GENERAL INFO

Title: /pKa HEH+dot
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/39482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C13H19NO4
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: 1 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: -862.106696826 Eh

Spin

S^2

S**2 before annihilation = 0.7882

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4221 2.5700 7.1991 8.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4856 -114.3679 -85.1681 -11.4426 13.3423 8.1301

JOB |

Energies

Energy Value Units
SCF Done: -862.106696826 Eh
Zero-point correction 0.312213 Eh
Thermal correction to Energy 0.331425 Eh
Thermal correction to Enthalpy 0.332369 Eh
Thermal correction to Gibbs Free Energy 0.262745 Eh
Sum of electronic and zero-point Energies -861.794483 Eh
Sum of electronic and thermal Energies -861.775272 Eh
Sum of electronic and thermal Enthalpies -861.774328 Eh
Sum of electronic and thermal Free Energies -861.843952 Eh

Spin

S^2

S**2 before annihilation = 0.7882

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4221 2.5700 7.1991 8.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4856 -114.3679 -85.1681 -11.4426 13.3423 8.1301

Report data Creative Commons License
This HTML file Creative Commons License