GENERAL INFO

Title: 000076885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 3 O 3
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: -495.670060825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0038 0.0011 0.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2938 -91.2598 -99.2940 -0.0001 -0.0020 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -495.670053828 Eh
Zero-point correction 0.079748 Eh
Thermal correction to Energy 0.092148 Eh
Thermal correction to Enthalpy 0.093092 Eh
Thermal correction to Gibbs Free Energy 0.038665 Eh
Sum of electronic and zero-point Energies -495.590306 Eh
Sum of electronic and thermal Energies -495.577906 Eh
Sum of electronic and thermal Enthalpies -495.576962 Eh
Sum of electronic and thermal Free Energies -495.631389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0036 -0.0011 0.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2937 -91.2607 -99.2938 -0.0047 -0.0019 -0.0009

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