GENERAL INFO

Title: 000119576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Br 6 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: -688.347822263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5853 0.0000 1.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1222 -161.4774 -171.8817 0.0002 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -688.347822269 Eh
Zero-point correction 0.102199 Eh
Thermal correction to Energy 0.121892 Eh
Thermal correction to Enthalpy 0.122836 Eh
Thermal correction to Gibbs Free Energy 0.048084 Eh
Sum of electronic and zero-point Energies -688.245624 Eh
Sum of electronic and thermal Energies -688.225930 Eh
Sum of electronic and thermal Enthalpies -688.224986 Eh
Sum of electronic and thermal Free Energies -688.299738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5853 0.0000 1.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1222 -160.1573 -171.8817 -0.0002 0.0000 0.0001

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