GENERAL INFO

Title: 000278583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Br2O2
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: -488.654129382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2362 -0.2996 -1.1867 3.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6964 -98.1462 -87.0688 -1.5443 -4.4694 3.4067

JOB |

Energies

Energy Value Units
SCF Done: -488.654242779 Eh
Zero-point correction 0.187750 Eh
Thermal correction to Energy 0.200475 Eh
Thermal correction to Enthalpy 0.201419 Eh
Thermal correction to Gibbs Free Energy 0.146643 Eh
Sum of electronic and zero-point Energies -488.466493 Eh
Sum of electronic and thermal Energies -488.453768 Eh
Sum of electronic and thermal Enthalpies -488.452824 Eh
Sum of electronic and thermal Free Energies -488.507599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4038 0.0020 0.6238 3.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8849 -99.1138 -84.5737 0.0042 2.1162 -0.0023

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