GENERAL INFO

Title: /SupportingStructures/Benchmark/wb97xd NButylamine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C4H11N
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -213.768332517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8616 0.7322 -1.5895 1.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2637 -32.3359 -43.1181 -0.7452 4.6708 2.2312

JOB |

Energies

Energy Value Units
SCF Done: -213.768332517 Eh
Zero-point correction 0.150810 Eh
Thermal correction to Energy 0.157745 Eh
Thermal correction to Enthalpy 0.158690 Eh
Thermal correction to Gibbs Free Energy 0.120632 Eh
Sum of electronic and zero-point Energies -213.617523 Eh
Sum of electronic and thermal Energies -213.610587 Eh
Sum of electronic and thermal Enthalpies -213.609643 Eh
Sum of electronic and thermal Free Energies -213.647700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8616 0.7322 -1.5895 1.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2637 -32.3359 -43.1181 -0.7452 4.6708 2.2312

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