GENERAL INFO

Title: 000181248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 2 O 2
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: -487.417208824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3869 1.7441 2.0505 3.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6833 -88.1368 -91.5991 3.7798 -0.1854 0.5826

JOB |

Energies

Energy Value Units
SCF Done: -487.417243955 Eh
Zero-point correction 0.161455 Eh
Thermal correction to Energy 0.175574 Eh
Thermal correction to Enthalpy 0.176518 Eh
Thermal correction to Gibbs Free Energy 0.117180 Eh
Sum of electronic and zero-point Energies -487.255789 Eh
Sum of electronic and thermal Energies -487.241670 Eh
Sum of electronic and thermal Enthalpies -487.240726 Eh
Sum of electronic and thermal Free Energies -487.300064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9306 2.3281 -0.1583 3.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2824 -88.3532 -87.8874 -3.2684 -1.5718 -2.8222

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