GENERAL INFO

Title: 000045945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Br 2 O 1
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: -486.018894600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4232 5.0104 -0.0001 5.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6597 -88.3465 -98.6506 -6.2944 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -486.018949677 Eh
Zero-point correction 0.127806 Eh
Thermal correction to Energy 0.138246 Eh
Thermal correction to Enthalpy 0.139191 Eh
Thermal correction to Gibbs Free Energy 0.090390 Eh
Sum of electronic and zero-point Energies -485.891144 Eh
Sum of electronic and thermal Energies -485.880703 Eh
Sum of electronic and thermal Enthalpies -485.879759 Eh
Sum of electronic and thermal Free Energies -485.928560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2087 4.5173 0.0001 5.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3671 -82.0554 -98.6514 4.7499 0.0000 -0.0002

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