GENERAL INFO

Title: 000244966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Br2O4
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: -635.278186513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -6.0927 -1.9297 6.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6843 -104.7386 -97.3455 0.0009 -0.0002 -1.0728

JOB |

Energies

Energy Value Units
SCF Done: -635.278185058 Eh
Zero-point correction 0.125143 Eh
Thermal correction to Energy 0.138470 Eh
Thermal correction to Enthalpy 0.139414 Eh
Thermal correction to Gibbs Free Energy 0.083242 Eh
Sum of electronic and zero-point Energies -635.153042 Eh
Sum of electronic and thermal Energies -635.139715 Eh
Sum of electronic and thermal Enthalpies -635.138771 Eh
Sum of electronic and thermal Free Energies -635.194943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.3907 0.0191 6.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6842 -93.8549 -97.4013 0.0000 0.0007 0.0650

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