GENERAL INFO

Title: 000184805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 2 Cl 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: -1556.00319358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6280 -0.4277 0.0002 3.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1706 -132.1070 -137.7323 1.6498 0.0009 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1556.00319247 Eh
Zero-point correction 0.124183 Eh
Thermal correction to Energy 0.140056 Eh
Thermal correction to Enthalpy 0.141000 Eh
Thermal correction to Gibbs Free Energy 0.078113 Eh
Sum of electronic and zero-point Energies -1555.879010 Eh
Sum of electronic and thermal Energies -1555.863137 Eh
Sum of electronic and thermal Enthalpies -1555.862192 Eh
Sum of electronic and thermal Free Energies -1555.925079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5135 -0.9988 -0.0002 3.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6383 -132.9003 -137.7317 0.3641 0.0010 0.0002

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