GENERAL INFO

Title: 000297728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Br2NO2
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: -543.929831908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3994 1.7570 1.7915 2.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0014 -100.8821 -96.7545 0.5726 -7.3617 2.4493

JOB |

Energies

Energy Value Units
SCF Done: -543.929806251 Eh
Zero-point correction 0.202215 Eh
Thermal correction to Energy 0.218273 Eh
Thermal correction to Enthalpy 0.219217 Eh
Thermal correction to Gibbs Free Energy 0.153183 Eh
Sum of electronic and zero-point Energies -543.727591 Eh
Sum of electronic and thermal Energies -543.711533 Eh
Sum of electronic and thermal Enthalpies -543.710589 Eh
Sum of electronic and thermal Free Energies -543.776623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5812 1.7620 -1.7358 2.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3864 -91.4349 -101.0334 -6.3759 -4.6068 -1.6556

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