GENERAL INFO

Title: /pKas HEH+dot
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/39458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C13H19NO4
Calculation type: Geometry optimization Minimum
Method(s): UPBEPBE - Grimme-D3(BJ)
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -861.373201218 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2933 3.2839 7.0331 8.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0133 -107.8894 -88.1712 -11.0411 15.9687 7.8974

JOB |

Energies

Energy Value Units
SCF Done: -861.373201218 Eh
Zero-point correction 0.300624 Eh
Thermal correction to Energy 0.320678 Eh
Thermal correction to Enthalpy 0.321622 Eh
Thermal correction to Gibbs Free Energy 0.249824 Eh
Sum of electronic and zero-point Energies -861.072577 Eh
Sum of electronic and thermal Energies -861.052523 Eh
Sum of electronic and thermal Enthalpies -861.051579 Eh
Sum of electronic and thermal Free Energies -861.123377 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2933 3.2839 7.0331 8.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0133 -107.8894 -88.1712 -11.0411 15.9687 7.8974

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