GENERAL INFO

Title: /cycle/DMF R-Br
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493188
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C10H12BrNO
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -531.703700540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4251 2.6201 3.4051 4.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4255 -83.0329 -95.1896 -2.9440 -1.9541 3.9383

JOB |

Energies

Energy Value Units
SCF Done: -531.703700540 Eh
Zero-point correction 0.202806 Eh
Thermal correction to Energy 0.214801 Eh
Thermal correction to Enthalpy 0.215745 Eh
Thermal correction to Gibbs Free Energy 0.163609 Eh
Sum of electronic and zero-point Energies -531.500894 Eh
Sum of electronic and thermal Energies -531.488900 Eh
Sum of electronic and thermal Enthalpies -531.487956 Eh
Sum of electronic and thermal Free Energies -531.540092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4251 2.6201 3.4051 4.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4255 -83.0330 -95.1896 -2.9440 -1.9541 3.9383

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