GENERAL INFO

Title: /SupportingStructures/Benchmark/b3lyp_6311dp NButylamine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23315
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: -213.888435485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8100 0.6837 -1.5337 1.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8239 -32.8033 -43.2750 -0.7351 4.3622 2.0866

JOB |

Energies

Energy Value Units
SCF Done: -213.888435485 Eh
Zero-point correction 0.149020 Eh
Thermal correction to Energy 0.155961 Eh
Thermal correction to Enthalpy 0.156905 Eh
Thermal correction to Gibbs Free Energy 0.118863 Eh
Sum of electronic and zero-point Energies -213.739416 Eh
Sum of electronic and thermal Energies -213.732475 Eh
Sum of electronic and thermal Enthalpies -213.731531 Eh
Sum of electronic and thermal Free Energies -213.769573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8100 0.6837 -1.5337 1.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8239 -32.8033 -43.2750 -0.7351 4.3622 2.0866

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