GENERAL INFO

Title: /SupportingStructures/Benchmark/m062x NButylamine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C4H11N
Calculation type: Geometry optimization Minimum
Method(s): RM062X - 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: -213.710110806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8677 0.7166 -1.5527 1.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6107 -32.6587 -43.2469 -0.7216 4.6855 2.1493

JOB |

Energies

Energy Value Units
SCF Done: -213.710110806 Eh
Zero-point correction 0.150377 Eh
Thermal correction to Energy 0.157365 Eh
Thermal correction to Enthalpy 0.158309 Eh
Thermal correction to Gibbs Free Energy 0.120137 Eh
Sum of electronic and zero-point Energies -213.559734 Eh
Sum of electronic and thermal Energies -213.552746 Eh
Sum of electronic and thermal Enthalpies -213.551802 Eh
Sum of electronic and thermal Free Energies -213.589973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8677 0.7166 -1.5527 1.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6107 -32.6587 -43.2469 -0.7216 4.6855 2.1493

Report data Creative Commons License
This HTML file Creative Commons License