GENERAL INFO

Title: /redox_potentials HEH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/39464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C13H19NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3(BJ)
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -861.564211557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8536 -7.4379 5.2780 9.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2777 -146.0168 -100.3422 -9.7609 7.2878 9.8617

JOB |

Energies

Energy Value Units
SCF Done: -861.564211557 Eh
Zero-point correction 0.300706 Eh
Thermal correction to Energy 0.321043 Eh
Thermal correction to Enthalpy 0.321987 Eh
Thermal correction to Gibbs Free Energy 0.249681 Eh
Sum of electronic and zero-point Energies -861.263505 Eh
Sum of electronic and thermal Energies -861.243169 Eh
Sum of electronic and thermal Enthalpies -861.242224 Eh
Sum of electronic and thermal Free Energies -861.314531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8536 -7.4379 5.2780 9.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2777 -146.0168 -100.3422 -9.7609 7.2878 9.8617

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