GENERAL INFO

Title: 000114809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Br 1 Cl 2 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: -1160.30479252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3994 1.5021 -0.0887 2.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1914 -65.2421 -61.3202 5.1878 1.1868 -1.7720

JOB |

Energies

Energy Value Units
SCF Done: -1160.30481558 Eh
Zero-point correction 0.030694 Eh
Thermal correction to Energy 0.038662 Eh
Thermal correction to Enthalpy 0.039606 Eh
Thermal correction to Gibbs Free Energy -0.004273 Eh
Sum of electronic and zero-point Energies -1160.274122 Eh
Sum of electronic and thermal Energies -1160.266154 Eh
Sum of electronic and thermal Enthalpies -1160.265209 Eh
Sum of electronic and thermal Free Energies -1160.309089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1126 1.9995 0.4604 2.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6479 -55.3298 -66.8041 3.4439 3.5873 -0.7227

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