GENERAL INFO

Title: 000296107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186482
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: -524.344953699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3435 1.7305 0.1138 1.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9439 -93.6350 -95.5202 -8.2051 -11.4399 5.2136

JOB |

Energies

Energy Value Units
SCF Done: -524.345004422 Eh
Zero-point correction 0.149304 Eh
Thermal correction to Energy 0.162074 Eh
Thermal correction to Enthalpy 0.163019 Eh
Thermal correction to Gibbs Free Energy 0.106134 Eh
Sum of electronic and zero-point Energies -524.195700 Eh
Sum of electronic and thermal Energies -524.182930 Eh
Sum of electronic and thermal Enthalpies -524.181986 Eh
Sum of electronic and thermal Free Energies -524.238870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2315 -1.6891 -0.4679 1.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4777 -93.0637 -88.5214 3.8358 10.2415 7.0123

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