GENERAL INFO

Title: 000217758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6Br2O
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: -333.753183817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2432 0.7646 0.9742 1.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0011 -68.5387 -70.2703 2.4310 5.8567 -4.3249

JOB |

Energies

Energy Value Units
SCF Done: -333.753163382 Eh
Zero-point correction 0.104918 Eh
Thermal correction to Energy 0.113648 Eh
Thermal correction to Enthalpy 0.114592 Eh
Thermal correction to Gibbs Free Energy 0.068237 Eh
Sum of electronic and zero-point Energies -333.648245 Eh
Sum of electronic and thermal Energies -333.639515 Eh
Sum of electronic and thermal Enthalpies -333.638571 Eh
Sum of electronic and thermal Free Energies -333.684926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3013 -0.8740 -0.7886 1.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6606 -69.8436 -68.8861 -3.6816 -4.7515 -4.5226

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