GENERAL INFO

Title: 000030891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 4 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: -664.035042327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.4950 0.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3319 -147.0873 -145.1668 -4.2003 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -664.035043394 Eh
Zero-point correction 0.144687 Eh
Thermal correction to Energy 0.162407 Eh
Thermal correction to Enthalpy 0.163351 Eh
Thermal correction to Gibbs Free Energy 0.094381 Eh
Sum of electronic and zero-point Energies -663.890356 Eh
Sum of electronic and thermal Energies -663.872637 Eh
Sum of electronic and thermal Enthalpies -663.871693 Eh
Sum of electronic and thermal Free Energies -663.940662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.4950 0.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2070 -147.2116 -145.2387 4.0973 -0.0004 0.0002

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