GENERAL INFO

Title: DIPEA_HBr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puggioli, Alessio
Formula: C8H20BrN
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: -2945.88840596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5877 -4.0778 6.6242 16.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.6860 -65.9939 -80.2037 -16.8265 51.7004 -2.0096

JOB |

Energies

Energy Value Units
SCF Done: -2945.88840596 Eh
Zero-point correction 0.276345 Eh
Thermal correction to Energy 0.290690 Eh
Thermal correction to Enthalpy 0.291634 Eh
Thermal correction to Gibbs Free Energy 0.234367 Eh
Sum of electronic and zero-point Energies -2945.612061 Eh
Sum of electronic and thermal Energies -2945.597716 Eh
Sum of electronic and thermal Enthalpies -2945.596772 Eh
Sum of electronic and thermal Free Energies -2945.654039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5877 -4.0778 6.6242 16.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.6861 -65.9939 -80.2037 -16.8265 51.7004 -2.0096

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