GENERAL INFO

Title: 000291807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Br2O2
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: -524.287447891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8173 2.6246 -0.2694 3.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6032 -102.8146 -99.5317 0.8771 -0.5347 2.7211

JOB |

Energies

Energy Value Units
SCF Done: -524.287418317 Eh
Zero-point correction 0.145925 Eh
Thermal correction to Energy 0.159683 Eh
Thermal correction to Enthalpy 0.160627 Eh
Thermal correction to Gibbs Free Energy 0.102436 Eh
Sum of electronic and zero-point Energies -524.141494 Eh
Sum of electronic and thermal Energies -524.127735 Eh
Sum of electronic and thermal Enthalpies -524.126791 Eh
Sum of electronic and thermal Free Energies -524.184983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7621 -1.8083 1.9989 3.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2324 -105.9106 -95.8916 6.7588 5.0049 2.8807

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