GENERAL INFO

Title: 000033123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -892.418931123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0508 3.7758 -0.2374 3.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7135 -76.6537 -80.9695 0.3727 -1.3643 0.9753

JOB |

Energies

Energy Value Units
SCF Done: -892.418931459 Eh
Zero-point correction 0.092390 Eh
Thermal correction to Energy 0.102493 Eh
Thermal correction to Enthalpy 0.103437 Eh
Thermal correction to Gibbs Free Energy 0.054012 Eh
Sum of electronic and zero-point Energies -892.326542 Eh
Sum of electronic and thermal Energies -892.316438 Eh
Sum of electronic and thermal Enthalpies -892.315494 Eh
Sum of electronic and thermal Free Energies -892.364919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2892 3.5528 -0.1776 3.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6498 -71.8502 -81.0760 1.2639 -0.4748 1.2671

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