GENERAL INFO

Title: 000092525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 3 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: -459.780273058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7699 -0.9026 -0.0265 1.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1296 -86.4863 -99.9445 -7.6080 0.0177 0.0729

JOB |

Energies

Energy Value Units
SCF Done: -459.780288817 Eh
Zero-point correction 0.103023 Eh
Thermal correction to Energy 0.116028 Eh
Thermal correction to Enthalpy 0.116972 Eh
Thermal correction to Gibbs Free Energy 0.061288 Eh
Sum of electronic and zero-point Energies -459.677265 Eh
Sum of electronic and thermal Energies -459.664261 Eh
Sum of electronic and thermal Enthalpies -459.663317 Eh
Sum of electronic and thermal Free Energies -459.719000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7442 0.9521 -0.0014 1.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7700 -85.4165 -99.9442 -7.5048 0.0009 -0.0067

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