GENERAL INFO

Title: /Butylamine/Catalyzed/TBD/AD AD
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/156
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 15 H 30 N 4 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: -1034.04596972 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1009 0.5072 -2.6665 2.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9010 -103.3220 -138.0636 -6.8078 -1.7146 4.4183

JOB |

Energies

Energy Value Units
SCF Done: -1034.04596972 Eh
Zero-point correction 0.451418 Eh
Thermal correction to Energy 0.477032 Eh
Thermal correction to Enthalpy 0.477976 Eh
Thermal correction to Gibbs Free Energy 0.391143 Eh
Sum of electronic and zero-point Energies -1033.594552 Eh
Sum of electronic and thermal Energies -1033.568937 Eh
Sum of electronic and thermal Enthalpies -1033.567993 Eh
Sum of electronic and thermal Free Energies -1033.654826 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2320 -0.4911 -4.1179 4.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1924 -108.2468 -137.3816 -5.8904 3.7632 0.9379

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