GENERAL INFO

Title: /SupportingStructures/Benchmark/pbepbe NButylamine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C4H11N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -213.533783939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8587 0.7407 -1.5478 1.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8162 -32.8825 -43.5853 -0.7467 4.6218 2.2622

JOB |

Energies

Energy Value Units
SCF Done: -213.533783939 Eh
Zero-point correction 0.145497 Eh
Thermal correction to Energy 0.152593 Eh
Thermal correction to Enthalpy 0.153537 Eh
Thermal correction to Gibbs Free Energy 0.115176 Eh
Sum of electronic and zero-point Energies -213.388287 Eh
Sum of electronic and thermal Energies -213.381191 Eh
Sum of electronic and thermal Enthalpies -213.380247 Eh
Sum of electronic and thermal Free Energies -213.418608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8587 0.7407 -1.5478 1.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8162 -32.8825 -43.5853 -0.7467 4.6218 2.2622

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