GENERAL INFO

Title: 000154849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Br 1 Cl 1 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: -816.291123809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9462 -1.2772 2.4838 4.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9811 -66.0636 -65.3540 -1.3334 2.1149 -0.6831

JOB |

Energies

Energy Value Units
SCF Done: -816.291109270 Eh
Zero-point correction 0.081080 Eh
Thermal correction to Energy 0.089922 Eh
Thermal correction to Enthalpy 0.090866 Eh
Thermal correction to Gibbs Free Energy 0.044468 Eh
Sum of electronic and zero-point Energies -816.210029 Eh
Sum of electronic and thermal Energies -816.201187 Eh
Sum of electronic and thermal Enthalpies -816.200243 Eh
Sum of electronic and thermal Free Energies -816.246641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6518 -0.3244 3.1520 4.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7754 -66.9192 -64.3871 -4.4756 -2.6197 -1.5699

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