GENERAL INFO

Title: 000297620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Br2O2
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: -410.078620753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4336 -0.0004 -1.0314 1.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8944 -77.3896 -76.2593 -0.0023 -5.9587 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -410.078619746 Eh
Zero-point correction 0.132775 Eh
Thermal correction to Energy 0.142690 Eh
Thermal correction to Enthalpy 0.143635 Eh
Thermal correction to Gibbs Free Energy 0.095562 Eh
Sum of electronic and zero-point Energies -409.945845 Eh
Sum of electronic and thermal Energies -409.935929 Eh
Sum of electronic and thermal Enthalpies -409.934985 Eh
Sum of electronic and thermal Free Energies -409.983057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4923 1.0049 0.0000 1.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1384 -77.5364 -77.3900 7.3944 -0.0001 0.0000

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