GENERAL INFO

Title: 000140815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 Br 1 Cl 5 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: -2769.14708686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0803 -0.0609 -2.4739 2.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6155 -133.2630 -137.7417 -0.2443 -8.0075 0.0491

JOB |

Energies

Energy Value Units
SCF Done: -2769.14707496 Eh
Zero-point correction 0.080956 Eh
Thermal correction to Energy 0.097915 Eh
Thermal correction to Enthalpy 0.098859 Eh
Thermal correction to Gibbs Free Energy 0.029957 Eh
Sum of electronic and zero-point Energies -2769.066119 Eh
Sum of electronic and thermal Energies -2769.049160 Eh
Sum of electronic and thermal Enthalpies -2769.048216 Eh
Sum of electronic and thermal Free Energies -2769.117118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0267 -0.0576 2.4750 2.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2941 -133.2626 -136.5431 0.2046 -7.0762 -0.0893

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