GENERAL INFO

Title: 000012433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -254.340433441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5483 -0.6970 -1.8497 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9393 -53.2954 -56.3373 -0.4470 -1.3318 -2.1306

JOB |

Energies

Energy Value Units
SCF Done: -254.340456294 Eh
Zero-point correction 0.040630 Eh
Thermal correction to Energy 0.047564 Eh
Thermal correction to Enthalpy 0.048508 Eh
Thermal correction to Gibbs Free Energy 0.005294 Eh
Sum of electronic and zero-point Energies -254.299826 Eh
Sum of electronic and thermal Energies -254.292892 Eh
Sum of electronic and thermal Enthalpies -254.291948 Eh
Sum of electronic and thermal Free Energies -254.335162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1975 1.5315 -1.9798 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1630 -44.4690 -57.3760 0.8798 0.2943 -3.1395

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