GENERAL INFO

Title: 000231240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Br2O2
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: -486.212822250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6722 -85.5820 -92.3681 7.8086 10.9952 1.9449

JOB |

Energies

Energy Value Units
SCF Done: -486.212879041 Eh
Zero-point correction 0.139919 Eh
Thermal correction to Energy 0.153307 Eh
Thermal correction to Enthalpy 0.154252 Eh
Thermal correction to Gibbs Free Energy 0.097305 Eh
Sum of electronic and zero-point Energies -486.072960 Eh
Sum of electronic and thermal Energies -486.059572 Eh
Sum of electronic and thermal Enthalpies -486.058627 Eh
Sum of electronic and thermal Free Energies -486.115574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6417 -76.9946 -92.9843 -6.5804 8.2357 -6.9733

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