GENERAL INFO

Title: 000087786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1086.27428613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6720 -2.6167 -0.3954 4.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9781 -101.9961 -110.3948 1.7685 1.3432 1.0432

JOB |

Energies

Energy Value Units
SCF Done: -1086.27429934 Eh
Zero-point correction 0.187129 Eh
Thermal correction to Energy 0.202799 Eh
Thermal correction to Enthalpy 0.203743 Eh
Thermal correction to Gibbs Free Energy 0.140046 Eh
Sum of electronic and zero-point Energies -1086.087170 Eh
Sum of electronic and thermal Energies -1086.071500 Eh
Sum of electronic and thermal Enthalpies -1086.070556 Eh
Sum of electronic and thermal Free Energies -1086.134254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1653 3.2153 -0.3554 4.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8759 -103.2234 -110.3604 9.3928 -1.3741 -0.9268

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