GENERAL INFO

Title: 000240048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7BrO4
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: -774.767224608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9366 -1.5331 -0.0601 6.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2759 -97.5310 -108.0380 16.2825 2.2319 1.0447

JOB |

Energies

Energy Value Units
SCF Done: -774.767224337 Eh
Zero-point correction 0.161082 Eh
Thermal correction to Energy 0.175508 Eh
Thermal correction to Enthalpy 0.176452 Eh
Thermal correction to Gibbs Free Energy 0.118254 Eh
Sum of electronic and zero-point Energies -774.606142 Eh
Sum of electronic and thermal Energies -774.591717 Eh
Sum of electronic and thermal Enthalpies -774.590772 Eh
Sum of electronic and thermal Free Energies -774.648970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9695 3.5921 0.0035 6.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5183 -85.4745 -108.1596 8.8158 0.0180 0.0013

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