GENERAL INFO

Title: 000094545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Br 1 Cl 1 O 3
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: -852.153861685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8545 0.8079 1.3621 3.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6683 -61.9377 -70.3855 4.9508 -6.0979 -2.1758

JOB |

Energies

Energy Value Units
SCF Done: -852.153848004 Eh
Zero-point correction 0.053939 Eh
Thermal correction to Energy 0.062911 Eh
Thermal correction to Enthalpy 0.063855 Eh
Thermal correction to Gibbs Free Energy 0.017806 Eh
Sum of electronic and zero-point Energies -852.099909 Eh
Sum of electronic and thermal Energies -852.090937 Eh
Sum of electronic and thermal Enthalpies -852.089993 Eh
Sum of electronic and thermal Free Energies -852.136042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7414 -1.1901 1.3137 3.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7669 -61.0092 -70.7895 -3.5918 -3.9089 -4.9953

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