GENERAL INFO

Title: /Redox DIPEA+_s2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C8H19N
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
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: -370.883098792 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9661 12.0061 38.8334 41.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6317 -16.6529 265.0264 22.5751 68.2355 97.8614

JOB |

Energies

Energy Value Units
SCF Done: -370.883098792 Eh
Zero-point correction 0.265220 Eh
Thermal correction to Energy 0.275917 Eh
Thermal correction to Enthalpy 0.276861 Eh
Thermal correction to Gibbs Free Energy 0.230008 Eh
Sum of electronic and zero-point Energies -370.617878 Eh
Sum of electronic and thermal Energies -370.607182 Eh
Sum of electronic and thermal Enthalpies -370.606237 Eh
Sum of electronic and thermal Free Energies -370.653091 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9661 12.0061 38.8334 41.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6317 -16.6529 265.0264 22.5751 68.2355 97.8614

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