GENERAL INFO

Title: 000211416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5Br4O4P
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: -1154.88421174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3511 -1.2001 1.0523 2.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4357 -159.0940 -173.6421 8.4216 -1.2304 6.3912

JOB |

Energies

Energy Value Units
SCF Done: -1154.88421709 Eh
Zero-point correction 0.141681 Eh
Thermal correction to Energy 0.162403 Eh
Thermal correction to Enthalpy 0.163347 Eh
Thermal correction to Gibbs Free Energy 0.088322 Eh
Sum of electronic and zero-point Energies -1154.742536 Eh
Sum of electronic and thermal Energies -1154.721815 Eh
Sum of electronic and thermal Enthalpies -1154.720870 Eh
Sum of electronic and thermal Free Energies -1154.795895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3317 1.2274 1.0453 2.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3115 -159.9422 -173.3950 8.6355 0.8464 -6.9117

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