GENERAL INFO

Title: /Butylamine/Uncatalyzed/AD AD
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/149
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 8 H 17 N 1 O 3
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: -595.353466330 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7500 -3.9418 -5.5103 6.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5412 -73.7886 -76.9972 -0.4108 3.4397 6.9023

JOB |

Energies

Energy Value Units
SCF Done: -595.353466330 Eh
Zero-point correction 0.248269 Eh
Thermal correction to Energy 0.262589 Eh
Thermal correction to Enthalpy 0.263533 Eh
Thermal correction to Gibbs Free Energy 0.205606 Eh
Sum of electronic and zero-point Energies -595.105198 Eh
Sum of electronic and thermal Energies -595.090878 Eh
Sum of electronic and thermal Enthalpies -595.089933 Eh
Sum of electronic and thermal Free Energies -595.147860 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3454 -0.1462 -5.4698 6.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7002 -72.9622 -78.6745 -4.2137 -4.7037 3.6089

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