GENERAL INFO

Title: 000183108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -637.262316914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5188 1.6175 0.0002 2.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8225 -102.1970 -114.7808 -6.2334 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -637.262378753 Eh
Zero-point correction 0.143527 Eh
Thermal correction to Energy 0.156663 Eh
Thermal correction to Enthalpy 0.157607 Eh
Thermal correction to Gibbs Free Energy 0.101516 Eh
Sum of electronic and zero-point Energies -637.118851 Eh
Sum of electronic and thermal Energies -637.105716 Eh
Sum of electronic and thermal Enthalpies -637.104772 Eh
Sum of electronic and thermal Free Energies -637.160863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6996 1.2942 -0.0002 2.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4234 -99.6453 -114.7826 3.6357 0.0004 0.0002

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