GENERAL INFO

Title: 000137665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Br 2 O 1
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: -257.690515767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6484 -3.6843 -2.0024 4.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2592 -63.3140 -59.4806 -3.6064 1.0163 1.5724

JOB |

Energies

Energy Value Units
SCF Done: -257.690521866 Eh
Zero-point correction 0.090468 Eh
Thermal correction to Energy 0.099566 Eh
Thermal correction to Enthalpy 0.100510 Eh
Thermal correction to Gibbs Free Energy 0.054374 Eh
Sum of electronic and zero-point Energies -257.600053 Eh
Sum of electronic and thermal Energies -257.590956 Eh
Sum of electronic and thermal Enthalpies -257.590012 Eh
Sum of electronic and thermal Free Energies -257.636147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2000 0.9060 3.5129 4.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8221 -61.2630 -60.0573 -4.7924 0.5399 5.0996

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