GENERAL INFO

Title: 000270683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7Br3O2
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: -727.395134620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 3.1144 2.4687 3.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5810 -130.1991 -136.0500 -0.0927 0.0055 -4.1505

JOB |

Energies

Energy Value Units
SCF Done: -727.395107251 Eh
Zero-point correction 0.166838 Eh
Thermal correction to Energy 0.183094 Eh
Thermal correction to Enthalpy 0.184038 Eh
Thermal correction to Gibbs Free Energy 0.119877 Eh
Sum of electronic and zero-point Energies -727.228269 Eh
Sum of electronic and thermal Energies -727.212013 Eh
Sum of electronic and thermal Enthalpies -727.211069 Eh
Sum of electronic and thermal Free Energies -727.275231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0097 -3.7524 1.3093 3.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5809 -130.9516 -132.3076 -0.0845 -0.0283 3.8729

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