GENERAL INFO

Title: 000222315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrClO2
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: -931.660534528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2606 0.1187 -2.9402 2.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8513 -75.2231 -91.9409 -0.3408 8.6232 0.3844

JOB |

Energies

Energy Value Units
SCF Done: -931.660548735 Eh
Zero-point correction 0.119446 Eh
Thermal correction to Energy 0.130363 Eh
Thermal correction to Enthalpy 0.131308 Eh
Thermal correction to Gibbs Free Energy 0.078708 Eh
Sum of electronic and zero-point Energies -931.541102 Eh
Sum of electronic and thermal Energies -931.530185 Eh
Sum of electronic and thermal Enthalpies -931.529241 Eh
Sum of electronic and thermal Free Energies -931.581841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2045 0.2116 -2.9395 2.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7712 -75.2587 -91.3246 -0.7299 10.4352 0.8552

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