GENERAL INFO

Title: /SupportingStructures/Benchmark/b3lyp_631d NButylamine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23345
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: -213.827373475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8603 0.7476 -1.5990 1.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9715 -32.8361 -43.8370 -0.7992 4.5523 2.2305

JOB |

Energies

Energy Value Units
SCF Done: -213.827373475 Eh
Zero-point correction 0.150071 Eh
Thermal correction to Energy 0.156966 Eh
Thermal correction to Enthalpy 0.157911 Eh
Thermal correction to Gibbs Free Energy 0.119958 Eh
Sum of electronic and zero-point Energies -213.677303 Eh
Sum of electronic and thermal Energies -213.670407 Eh
Sum of electronic and thermal Enthalpies -213.669463 Eh
Sum of electronic and thermal Free Energies -213.707415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8603 0.7476 -1.5990 1.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9715 -32.8361 -43.8370 -0.7992 4.5523 2.2305

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