GENERAL INFO

Title: 000178225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104739
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: -2461.98582468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0239 -1.2936 -0.0001 1.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0478 -139.9090 -146.3438 2.9848 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2461.98584260 Eh
Zero-point correction 0.114869 Eh
Thermal correction to Energy 0.131824 Eh
Thermal correction to Enthalpy 0.132768 Eh
Thermal correction to Gibbs Free Energy 0.067443 Eh
Sum of electronic and zero-point Energies -2461.870974 Eh
Sum of electronic and thermal Energies -2461.854019 Eh
Sum of electronic and thermal Enthalpies -2461.853075 Eh
Sum of electronic and thermal Free Energies -2461.918399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0662 -1.2921 0.0001 1.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6172 -140.5402 -146.3439 -3.5417 -0.0001 -0.0002

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