GENERAL INFO

Title: 000239973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5Br3O4
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: -800.303490198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2055 0.6796 0.0194 4.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3729 -121.5534 -136.3425 -17.2985 -2.0651 1.5615

JOB |

Energies

Energy Value Units
SCF Done: -800.303515523 Eh
Zero-point correction 0.140511 Eh
Thermal correction to Energy 0.158256 Eh
Thermal correction to Enthalpy 0.159200 Eh
Thermal correction to Gibbs Free Energy 0.090954 Eh
Sum of electronic and zero-point Energies -800.163005 Eh
Sum of electronic and thermal Energies -800.145259 Eh
Sum of electronic and thermal Enthalpies -800.144315 Eh
Sum of electronic and thermal Free Energies -800.212561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1764 -0.8400 0.0018 4.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4878 -123.7725 -136.5144 21.9126 0.0254 0.0103

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