GENERAL INFO

Title: 000187681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 1 Cl 3 O 1
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: -1928.66375082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8296 -1.4553 0.7196 4.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8223 -132.0617 -122.8296 4.4521 0.2230 -0.9952

JOB |

Energies

Energy Value Units
SCF Done: -1928.66370502 Eh
Zero-point correction 0.142397 Eh
Thermal correction to Energy 0.158147 Eh
Thermal correction to Enthalpy 0.159091 Eh
Thermal correction to Gibbs Free Energy 0.095666 Eh
Sum of electronic and zero-point Energies -1928.521308 Eh
Sum of electronic and thermal Energies -1928.505558 Eh
Sum of electronic and thermal Enthalpies -1928.504614 Eh
Sum of electronic and thermal Free Energies -1928.568039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7420 -1.8045 0.1986 4.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6297 -131.4383 -123.5895 5.7375 1.1196 -2.6464

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