GENERAL INFO

Title: /Butylamine/Catalyzed/TBD/Product P+TBD
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/155
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: -1034.06105276 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8755 -3.7304 -6.2032 8.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6737 -127.6807 -127.9752 8.4280 21.7357 0.5983

JOB |

Energies

Energy Value Units
SCF Done: -1034.06105276 Eh
Zero-point correction 0.452229 Eh
Thermal correction to Energy 0.477163 Eh
Thermal correction to Enthalpy 0.478107 Eh
Thermal correction to Gibbs Free Energy 0.393987 Eh
Sum of electronic and zero-point Energies -1033.608824 Eh
Sum of electronic and thermal Energies -1033.583890 Eh
Sum of electronic and thermal Enthalpies -1033.582945 Eh
Sum of electronic and thermal Free Energies -1033.667066 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6973 -3.4250 -6.1966 7.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9672 -126.7278 -127.4580 7.5946 21.6378 1.6508

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