GENERAL INFO

Title: 000078659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 2 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: -522.140028332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3122 1.5801 0.8508 2.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7968 -88.9641 -90.9711 0.2489 -4.9732 -3.6266

JOB |

Energies

Energy Value Units
SCF Done: -522.140031186 Eh
Zero-point correction 0.117427 Eh
Thermal correction to Energy 0.129907 Eh
Thermal correction to Enthalpy 0.130851 Eh
Thermal correction to Gibbs Free Energy 0.077141 Eh
Sum of electronic and zero-point Energies -522.022604 Eh
Sum of electronic and thermal Energies -522.010124 Eh
Sum of electronic and thermal Enthalpies -522.009180 Eh
Sum of electronic and thermal Free Energies -522.062890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2890 -1.5501 -0.9614 2.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1849 -91.6605 -91.4352 1.5101 4.6724 -4.4570

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