GENERAL INFO

Title: 000271253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Br2NO3
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: -804.489215803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1205 4.2818 0.2087 7.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5206 -121.3941 -131.8075 3.5893 0.1189 0.5240

JOB |

Energies

Energy Value Units
SCF Done: -804.489169013 Eh
Zero-point correction 0.146220 Eh
Thermal correction to Energy 0.162190 Eh
Thermal correction to Enthalpy 0.163134 Eh
Thermal correction to Gibbs Free Energy 0.099980 Eh
Sum of electronic and zero-point Energies -804.342949 Eh
Sum of electronic and thermal Energies -804.326979 Eh
Sum of electronic and thermal Enthalpies -804.326035 Eh
Sum of electronic and thermal Free Energies -804.389189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4187 -5.1453 -0.0008 7.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7440 -119.2747 -131.8342 7.5717 -0.0081 -0.0060

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