GENERAL INFO

Title: 000179034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -931.667785336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8747 -0.3257 0.1337 1.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3494 -87.1549 -86.8530 -3.4661 1.0337 0.1038

JOB |

Energies

Energy Value Units
SCF Done: -931.667747391 Eh
Zero-point correction 0.118799 Eh
Thermal correction to Energy 0.130907 Eh
Thermal correction to Enthalpy 0.131851 Eh
Thermal correction to Gibbs Free Energy 0.077353 Eh
Sum of electronic and zero-point Energies -931.548949 Eh
Sum of electronic and thermal Energies -931.536840 Eh
Sum of electronic and thermal Enthalpies -931.535896 Eh
Sum of electronic and thermal Free Energies -931.590394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8842 0.2909 0.0455 1.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5469 -87.7131 -86.8496 -2.3102 -0.1417 -0.1760

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