GENERAL INFO

Title: 000222710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Br2N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -582.729142794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5470 0.8979 -0.8296 1.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7999 -117.0766 -110.6213 0.8933 3.7723 -11.9220

JOB |

Energies

Energy Value Units
SCF Done: -582.729144964 Eh
Zero-point correction 0.202354 Eh
Thermal correction to Energy 0.217114 Eh
Thermal correction to Enthalpy 0.218058 Eh
Thermal correction to Gibbs Free Energy 0.156732 Eh
Sum of electronic and zero-point Energies -582.526791 Eh
Sum of electronic and thermal Energies -582.512031 Eh
Sum of electronic and thermal Enthalpies -582.511087 Eh
Sum of electronic and thermal Free Energies -582.572413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5499 -0.3293 -1.1734 1.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8411 -125.9138 -102.0015 2.7960 -2.5464 2.5216

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