GENERAL INFO

Title: /Butylamine/Reactants/Carbonate Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/170
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 6 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: -381.608334345 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2155 -7.5393 0.6619 7.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8534 -71.9156 -39.0535 -2.7751 0.3289 1.4050

JOB |

Energies

Energy Value Units
SCF Done: -381.608334345 Eh
Zero-point correction 0.100386 Eh
Thermal correction to Energy 0.106727 Eh
Thermal correction to Enthalpy 0.107671 Eh
Thermal correction to Gibbs Free Energy 0.069947 Eh
Sum of electronic and zero-point Energies -381.507949 Eh
Sum of electronic and thermal Energies -381.501607 Eh
Sum of electronic and thermal Enthalpies -381.500663 Eh
Sum of electronic and thermal Free Energies -381.538387 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1943 -6.6366 0.7879 6.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1681 -67.7846 -38.5002 -2.5852 -0.7904 1.6970

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