GENERAL INFO

Title: 000183016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 3 Cl 1 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: -1109.41484596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2098 -0.0932 0.0000 0.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5700 -129.8889 -140.5453 -1.2131 -0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1109.41484075 Eh
Zero-point correction 0.123441 Eh
Thermal correction to Energy 0.139543 Eh
Thermal correction to Enthalpy 0.140487 Eh
Thermal correction to Gibbs Free Energy 0.076079 Eh
Sum of electronic and zero-point Energies -1109.291400 Eh
Sum of electronic and thermal Energies -1109.275298 Eh
Sum of electronic and thermal Enthalpies -1109.274354 Eh
Sum of electronic and thermal Free Energies -1109.338762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2044 -0.1039 0.0000 0.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5652 -130.1102 -140.5450 2.4080 -0.0002 -0.0003

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