GENERAL INFO

Title: 000077882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 Cl 1 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: -856.515414804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7231 2.6166 -0.0034 3.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9870 -74.3348 -81.5328 -7.2121 -0.0006 -0.0398

JOB |

Energies

Energy Value Units
SCF Done: -856.515415018 Eh
Zero-point correction 0.116304 Eh
Thermal correction to Energy 0.126763 Eh
Thermal correction to Enthalpy 0.127707 Eh
Thermal correction to Gibbs Free Energy 0.077461 Eh
Sum of electronic and zero-point Energies -856.399111 Eh
Sum of electronic and thermal Energies -856.388652 Eh
Sum of electronic and thermal Enthalpies -856.387708 Eh
Sum of electronic and thermal Free Energies -856.437954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7205 -2.6194 0.0024 3.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5525 -75.0265 -81.5329 -9.3098 0.0067 0.0079

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