GENERAL INFO

Title: /Butylamine/Catalyzed/Water/2_Water/Product Product
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/164
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 8 H 21 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): RB97D3
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 ButylAmine
Eps= 4.617800
Eps(inf)= 1.968690

JOB |

Energies

Energy Value Units
SCF Done: -748.234582789 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4305 -4.7451 3.4221 6.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3861 -89.5012 -101.6380 2.1622 -8.6066 10.0774

JOB |

Energies

Energy Value Units
SCF Done: -748.234582789 Eh
Zero-point correction 0.299349 Eh
Thermal correction to Energy 0.319046 Eh
Thermal correction to Enthalpy 0.319991 Eh
Thermal correction to Gibbs Free Energy 0.249747 Eh
Sum of electronic and zero-point Energies -747.935234 Eh
Sum of electronic and thermal Energies -747.915536 Eh
Sum of electronic and thermal Enthalpies -747.914592 Eh
Sum of electronic and thermal Free Energies -747.984835 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2259 -6.1620 0.1610 6.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8396 -90.2843 -95.8086 -4.7081 0.3931 7.5157

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