GENERAL INFO

Title: 000248364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Br3O3
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: -651.474815725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8135 0.7244 -1.9430 6.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9049 -127.6039 -123.7240 -0.8375 -1.9710 0.4451

JOB |

Energies

Energy Value Units
SCF Done: -651.474732904 Eh
Zero-point correction 0.169595 Eh
Thermal correction to Energy 0.186580 Eh
Thermal correction to Enthalpy 0.187524 Eh
Thermal correction to Gibbs Free Energy 0.117164 Eh
Sum of electronic and zero-point Energies -651.305138 Eh
Sum of electronic and thermal Energies -651.288153 Eh
Sum of electronic and thermal Enthalpies -651.287209 Eh
Sum of electronic and thermal Free Energies -651.357569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8402 -1.2288 -1.5710 6.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8357 -124.0107 -124.7700 -9.9335 0.4008 1.9520

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