GENERAL INFO

Title: /redox_potentials HEdot
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/39462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C13H18NO4
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: 0 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: -860.938887025 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9504 -7.8721 4.9588 9.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0692 -149.8618 -99.6636 -5.9427 4.2314 5.9915

JOB |

Energies

Energy Value Units
SCF Done: -860.938887025 Eh
Zero-point correction 0.287177 Eh
Thermal correction to Energy 0.307335 Eh
Thermal correction to Enthalpy 0.308280 Eh
Thermal correction to Gibbs Free Energy 0.236993 Eh
Sum of electronic and zero-point Energies -860.651710 Eh
Sum of electronic and thermal Energies -860.631552 Eh
Sum of electronic and thermal Enthalpies -860.630607 Eh
Sum of electronic and thermal Free Energies -860.701894 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9504 -7.8721 4.9588 9.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0692 -149.8618 -99.6636 -5.9427 4.2314 5.9915

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