GENERAL INFO

Title: 000276206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br2O3
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: -751.652350701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6638 -5.2736 0.3800 5.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2546 -136.0292 -119.6895 10.4134 3.2491 -1.4451

JOB |

Energies

Energy Value Units
SCF Done: -751.652347994 Eh
Zero-point correction 0.174473 Eh
Thermal correction to Energy 0.190832 Eh
Thermal correction to Enthalpy 0.191776 Eh
Thermal correction to Gibbs Free Energy 0.126836 Eh
Sum of electronic and zero-point Energies -751.477875 Eh
Sum of electronic and thermal Energies -751.461516 Eh
Sum of electronic and thermal Enthalpies -751.460572 Eh
Sum of electronic and thermal Free Energies -751.525512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1324 -5.2928 0.6039 5.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9842 -133.4335 -119.6326 -20.6875 7.1437 2.7529

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