GENERAL INFO

Title: 000262235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5BrO2
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: -471.101271743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2448 -5.0746 0.0122 5.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3300 -67.8291 -72.9940 -7.3345 0.0335 0.0285

JOB |

Energies

Energy Value Units
SCF Done: -471.101232665 Eh
Zero-point correction 0.108707 Eh
Thermal correction to Energy 0.117532 Eh
Thermal correction to Enthalpy 0.118476 Eh
Thermal correction to Gibbs Free Energy 0.073360 Eh
Sum of electronic and zero-point Energies -470.992526 Eh
Sum of electronic and thermal Energies -470.983701 Eh
Sum of electronic and thermal Enthalpies -470.982757 Eh
Sum of electronic and thermal Free Energies -471.027873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2388 5.4085 -0.0108 5.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5254 -69.8867 -72.9946 14.7469 -0.0360 0.0335

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