GENERAL INFO

Title: DIPEA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puggioli, Alessio
Formula: C8H19N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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 UFF
Solvent ChloroBenzene
Eps= 5.696800
Eps(inf)= 2.322881

JOB |

Energies

Energy Value Units
SCF Done: -371.089600163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6982 0.2788 0.2847 0.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5209 -61.1848 -60.0294 -0.5764 0.8780 -0.5817

JOB |

Energies

Energy Value Units
SCF Done: -371.089600163 Eh
Zero-point correction 0.260126 Eh
Thermal correction to Energy 0.271952 Eh
Thermal correction to Enthalpy 0.272896 Eh
Thermal correction to Gibbs Free Energy 0.223923 Eh
Sum of electronic and zero-point Energies -370.829474 Eh
Sum of electronic and thermal Energies -370.817648 Eh
Sum of electronic and thermal Enthalpies -370.816704 Eh
Sum of electronic and thermal Free Energies -370.865677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6982 0.2788 0.2847 0.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5209 -61.1848 -60.0294 -0.5764 0.8780 -0.5817

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