GENERAL INFO

Title: 000019084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Br 5 O 1
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: -487.426034726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8218 -0.1528 -1.6380 2.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7747 -128.8926 -135.8895 0.1860 3.2843 -1.4476

JOB |

Energies

Energy Value Units
SCF Done: -487.426028876 Eh
Zero-point correction 0.110751 Eh
Thermal correction to Energy 0.128060 Eh
Thermal correction to Enthalpy 0.129005 Eh
Thermal correction to Gibbs Free Energy 0.059934 Eh
Sum of electronic and zero-point Energies -487.315277 Eh
Sum of electronic and thermal Energies -487.297968 Eh
Sum of electronic and thermal Enthalpies -487.297024 Eh
Sum of electronic and thermal Free Energies -487.366095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7508 -0.1349 1.7157 2.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9653 -128.8870 -135.4205 -0.3430 5.4791 1.4179

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