GENERAL INFO

Title: 000154857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97361
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: -816.290227489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0242 -0.7476 2.4841 4.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2239 -63.8772 -65.8745 -0.7840 2.9313 -0.6836

JOB |

Energies

Energy Value Units
SCF Done: -816.290247679 Eh
Zero-point correction 0.081052 Eh
Thermal correction to Energy 0.089957 Eh
Thermal correction to Enthalpy 0.090901 Eh
Thermal correction to Gibbs Free Energy 0.044348 Eh
Sum of electronic and zero-point Energies -816.209196 Eh
Sum of electronic and thermal Energies -816.200291 Eh
Sum of electronic and thermal Enthalpies -816.199347 Eh
Sum of electronic and thermal Free Energies -816.245900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4793 -1.7196 2.8034 4.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9563 -71.9896 -65.2419 -10.8255 -2.5389 1.4979

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