GENERAL INFO

Title: 000284889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6Br2O4
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: -559.239259667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0010 1.5879 1.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6122 -99.9672 -84.0210 -11.3380 0.0022 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -559.239171531 Eh
Zero-point correction 0.113744 Eh
Thermal correction to Energy 0.126641 Eh
Thermal correction to Enthalpy 0.127585 Eh
Thermal correction to Gibbs Free Energy 0.072824 Eh
Sum of electronic and zero-point Energies -559.125427 Eh
Sum of electronic and thermal Energies -559.112530 Eh
Sum of electronic and thermal Enthalpies -559.111586 Eh
Sum of electronic and thermal Free Energies -559.166347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.5878 -0.0002 1.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4973 -82.6564 -104.0835 -0.0022 6.9559 0.0047

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