GENERAL INFO

Title: /PaperStructures/Solvation/b3lyp/solution NButylamine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C4H11N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -213.904198497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8199 0.6760 -1.2657 1.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8412 -32.6409 -41.5245 -0.7576 3.8724 1.9127

JOB |

Energies

Energy Value Units
SCF Done: -213.904198497 Eh
Zero-point correction 0.149158 Eh
Thermal correction to Energy 0.156082 Eh
Thermal correction to Enthalpy 0.157026 Eh
Thermal correction to Gibbs Free Energy 0.119042 Eh
Sum of electronic and zero-point Energies -213.755040 Eh
Sum of electronic and thermal Energies -213.748117 Eh
Sum of electronic and thermal Enthalpies -213.747172 Eh
Sum of electronic and thermal Free Energies -213.785156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8199 0.6760 -1.2657 1.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8412 -32.6409 -41.5245 -0.7576 3.8724 1.9127

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