GENERAL INFO

Title: 000180111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 1 Cl 4 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: -2461.98651798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2698 0.8669 0.0002 0.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7815 -146.3315 -146.2954 -4.9029 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2461.98662637 Eh
Zero-point correction 0.114759 Eh
Thermal correction to Energy 0.131828 Eh
Thermal correction to Enthalpy 0.132772 Eh
Thermal correction to Gibbs Free Energy 0.067231 Eh
Sum of electronic and zero-point Energies -2461.871867 Eh
Sum of electronic and thermal Energies -2461.854799 Eh
Sum of electronic and thermal Enthalpies -2461.853855 Eh
Sum of electronic and thermal Free Energies -2461.919395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4012 0.8129 0.0002 0.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0615 -144.1862 -146.2954 -4.7589 -0.0003 0.0002

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