GENERAL INFO

Title: /Butylamine/Reactants/Water Water
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/168
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: H 2 O 1
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: -76.4148457802 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2278 1.7388 0.0000 2.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.8341 1.1617 -7.1871 -0.2218 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4148457802 Eh
Zero-point correction 0.020855 Eh
Thermal correction to Energy 0.023691 Eh
Thermal correction to Enthalpy 0.024635 Eh
Thermal correction to Gibbs Free Energy 0.002536 Eh
Sum of electronic and zero-point Energies -76.393991 Eh
Sum of electronic and thermal Energies -76.391155 Eh
Sum of electronic and thermal Enthalpies -76.390211 Eh
Sum of electronic and thermal Free Energies -76.412310 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2921 1.8300 0.0000 2.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.1108 1.4620 -7.1964 -0.0103 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License